Index

_

_Communicator (class in gpaw.mpi)

A

abort() (gpaw.mpi._Communicator method) abs_square() (gpaw.core.arrays.DistributedArrays method) (gpaw.core.plane_waves.PlaneWaveExpansions method) (gpaw.core.uniform_grid.UniformGridFunctions method) absorption_kick() (gpaw.tddft.TDDFT 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) 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.wavefunctions.lcao.LCAOWaveFunctions method) add_to_diagonal() (gpaw.core.matrix.Matrix method) add_wannier_correction() (gpaw.calculator.GPAW method) all_gather() (gpaw.mpi._Communicator method) alltoallv() (gpaw.mpi._Communicator method)

Aluminium analyze() (gpaw.symmetry.Symmetry method) Antimony apply() (gpaw.hamiltonian.Hamiltonian method) apply_pseudo_hamiltonian() (gpaw.wavefunctions.pw.PWWaveFunctions method) Argon array_shape() (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) Arsenic as_xp() (in module gpaw.gpu) ASECalculator (class in gpaw.new.ase_interface) atom_centered_functions() (gpaw.core.PlaneWaves method) (gpaw.core.UniformGrid 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) attach() (gpaw.calculator.GPAW method) aual100() built-in function

B

band_structure() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) BandDescriptor (class in gpaw.band_descriptor) Barium barrier() (gpaw.mpi._Communicator method) basis (gpaw.new.input_parameters.InputParameters attribute) BasisFunctions (class in gpaw.lfc) BasisMaker (class in gpaw.atom.basis) Beryllium BField (class in gpaw.bfield) Bismuth bloch_matrix() (gpaw.elph.ElectronPhononMatrix method)

blocks() (gpaw.core.UniformGrid method) blocksize (gpaw.core.matrix.MatrixDistribution attribute) Boron broadcast() (gpaw.mpi._Communicator method) broadcast_array() (in module gpaw.mpi) broadcast_exception() (in module gpaw.mpi) Bromine builder() (in module gpaw.new.builder) built-in function aual100() bytecount() (gpaw.grid_descriptor.GridDescriptor method) BZWaveFunctions (class in gpaw.spinorbit)

C

Cadmium Caesium Calcium calculate() (gpaw.calculator.GPAW method) (gpaw.cdft.cdft.CDFT method) (gpaw.elph.ResonantRamanCalculator 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.wavefunctions.base.WaveFunctions method) calculate_atomic_density_matrices_with_occupation() (gpaw.wavefunctions.base.WaveFunctions method) (gpaw.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.wavefunctions.base.WaveFunctions method) calculate_dipole_moment() (gpaw.grid_descriptor.GridDescriptor method) (gpaw.new.density.Density method) calculate_force_contribution() (gpaw.lfc.BasisFunctions method) calculate_forces() (in module gpaw.forces) calculate_gradient() (gpaw.elph.Supercell class method) calculate_kinetic_energy_directly() (gpaw.hamiltonian.Hamiltonian method) calculate_kinetic_energy_using_kin_en_matrix() (gpaw.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_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.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.eigensolvers.eigensolver.Eigensolver method) calculate_response() (gpaw.lrtddft2.LrTDDFT2 method) calculate_supercell_matrix() (gpaw.elph.Supercell method) call_observers() (gpaw.calculator.GPAW method) Carbon CDFT (class in gpaw.cdft.cdft) charge (gpaw.new.input_parameters.InputParameters attribute) 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.symmetry.Symmetry method) check_one_symmetry() (gpaw.symmetry.Symmetry method) check_state() (gpaw.calculator.GPAW method) Chlorine Chromium CLI coarsen() (gpaw.grid_descriptor.GridDescriptor method) Cobalt collect() (gpaw.band_descriptor.BandDescriptor method) (gpaw.grid_descriptor.GridDescriptor method) (gpaw.kpt_descriptor.KPointDescriptor method) (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) (gpaw.projections.Projections method) collect_array() (gpaw.wavefunctions.base.WaveFunctions method) collect_auxiliary() (gpaw.wavefunctions.base.WaveFunctions method) collect_projections() (gpaw.wavefunctions.base.WaveFunctions method) columns (gpaw.core.matrix.MatrixDistribution attribute) comm (gpaw.core.matrix.MatrixDistribution attribute) command line interface communicator (gpaw.new.input_parameters.InputParameters attribute) 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.ase_interface.ASECalculator method) (gpaw.new.calculation.DFTCalculation method) converge_wave_functions() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) convergence (gpaw.new.input_parameters.InputParameters attribute) convert_tensor() (in module gpaw.zero_field_splitting) coords() (gpaw.grid_descriptor.GridDescriptor method) Copper copy() (gpaw.core.arrays.DistributedArrays method) (gpaw.core.matrix.Matrix method) (gpaw.core.plane_waves.PlaneWaveExpansions method) (gpaw.kpt_descriptor.KPointDescriptor method) create_k_points() (gpaw.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) cupy (in module gpaw.gpu) cupy_eigh() (in module gpaw.gpu) cupy_is_fake (in module gpaw.gpu) cupyx (in module gpaw.gpu) cut() (gpaw.core.PlaneWaves method)

D

default_parameters (gpaw.calculator.GPAW attribute) densities() (gpaw.new.calculation.DFTCalculation method) Density (class in gpaw.convergence_criteria) (class in gpaw.density) (class in gpaw.new.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.DistributedArrays attribute) (gpaw.core.matrix.MatrixDistribution attribute) DFT+U DFTCalculation (class in gpaw.new.calculation) DFTState (class in gpaw.new.calculation) dH() (gpaw.new.potential.Potential method) diagonalize_full_hamiltonian() (gpaw.new.ase_interface.ASECalculator method)

DielectricFunction (class in gpaw.response.df) dipole() (gpaw.new.calculation.DFTCalculation method) 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.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.band_descriptor.BandDescriptor method) (gpaw.grid_descriptor.GridDescriptor method) DistributedArrays (class in gpaw.core.arrays) dos() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) DOSCalculator (class in gpaw.dos) dtype (gpaw.new.input_parameters.InputParameters attribute)

E

ecut_max() (gpaw.core.UniformGrid method) Eigensolver (class in gpaw.eigensolvers.eigensolver) eigensolver (gpaw.new.input_parameters.InputParameters attribute) Eigenstates (class in gpaw.convergence_criteria) eigenvalues() (gpaw.spinorbit.BZWaveFunctions method) eigenvectors() (gpaw.spinorbit.BZWaveFunctions method) eigh() (gpaw.core.matrix.Matrix method) eighg() (gpaw.core.matrix.Matrix method) (gpaw.core.matrix.MatrixDistribution method) eikr() (gpaw.core.UniformGrid method) ekin() (in module gpaw.utilities.ekin) ElectronPhononMatrix (class in gpaw.elph) electrostatic_potential() (gpaw.new.calculation.DFTCalculation method) embed() (gpaw.calculator.GPAW method) Empty (class in gpaw.core.plane_waves)

empty() (gpaw.band_descriptor.BandDescriptor method) (gpaw.core.atom_arrays.AtomArraysLayout method) (gpaw.core.atom_centered_functions.AtomCenteredFunctions method) (gpaw.core.PlaneWaves method) (gpaw.core.UniformGrid method) (gpaw.grid_descriptor.GridDescriptor method) (in module gpaw.fftw) energies() (gpaw.new.calculation.DFTCalculation method) Energy (class in gpaw.convergence_criteria) environment variable GPAW_GPU, [1] GPAW_SETUP_PATH, [1], [2], [3], [4], [5], [6] PYTHONPATH, [1] estimate_memory() (gpaw.calculator.GPAW method) experimental (gpaw.new.input_parameters.InputParameters attribute)

F

FDPoissonSolver (class in gpaw.poisson) FDWaveFunctions (class in gpaw.wavefunctions.fd) fermi_dirac() (in module gpaw.occupations) fft() (gpaw.core.uniform_grid.UniformGridFunctions method) (gpaw.fftw.FFTWPlans method) (gpaw.fftw.NumpyFFTPlans method) fft_plans() (gpaw.core.UniformGrid method) fft_restrict() (gpaw.core.uniform_grid.UniformGridFunctions method) FFTPlan (class in gpaw.fftw) FFTPlans (class in gpaw.fftw) FFTWPlan (class in gpaw.fftw) FFTWPlans (class in gpaw.fftw) find_center() (gpaw.grid_descriptor.GridDescriptor method) find_ibzkpt() (gpaw.kpt_descriptor.KPointDescriptor method) find_k_plus_q() (gpaw.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.DistributedArrays method) Fluorine force_contribution() (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) Forces (class in gpaw.convergence_criteria) forces() (gpaw.new.calculation.DFTCalculation method) (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_calculator() (gpaw.dos.DOSCalculator class method) from_cell_and_grid_spacing() (gpaw.core.UniformGrid class method) from_data_and_setups() (gpaw.new.density.Density class method) from_number_of_atoms() (gpaw.core.atom_arrays.AtomDistribution class method) from_parameters() (gpaw.new.calculation.DFTCalculation class method) from_superposition() (gpaw.new.density.Density class method) fsbt() (in module gpaw.atom.radialgd) full_shape (gpaw.core.matrix.MatrixDistribution attribute)

G

G0W0 (class in gpaw.response.g0w0) Gallium gather() (gpaw.core.arrays.DistributedArrays method) (gpaw.core.atom_arrays.AtomArrays method) (gpaw.core.atom_arrays.AtomDistribution method) (gpaw.core.matrix.Matrix method) (gpaw.core.plane_waves.PlaneWaveExpansions method) (gpaw.core.uniform_grid.UniformGridFunctions method) (gpaw.mpi._Communicator method) gather_all() (gpaw.core.plane_waves.PlaneWaveExpansions method) gather_wave_function_coefficients() (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) gaunt() (in module gpaw.gaunt) Germanium 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.density.Density method) (gpaw.new.ase_interface.ASECalculator 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_electrostatic_potentials() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_atoms() (gpaw.new.ase_interface.ASECalculator method) get_band_indices() (gpaw.band_descriptor.BandDescriptor method) get_band_ranks() (gpaw.band_descriptor.BandDescriptor method) get_boxes() (gpaw.grid_descriptor.GridDescriptor method) get_bz_k_points() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_bz_q_points() (gpaw.kpt_descriptor.KPointDescriptor method) get_bz_to_ibz_map() (gpaw.calculator.GPAW method) get_c_object() (gpaw.mpi._Communicator method) get_chi_tensor() (in module gpaw.nlopt.linear) get_correction() (gpaw.density.Density method) get_count() (gpaw.kpt_descriptor.KPointDescriptor method) get_cutoff() (gpaw.spline.Spline method) get_derivative_integrals() (gpaw.setup.Setup method) get_description() (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.hamiltonian.Hamiltonian 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.grid_descriptor.GridDescriptor method) get_grid_point_distance_vectors() (gpaw.grid_descriptor.GridDescriptor method) get_homo_lumo() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) (gpaw.new.ibzwfs.IBZWaveFunctions method) (gpaw.wavefunctions.base.WaveFunctions method) get_ibz_k_points() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_ibz_q_points() (gpaw.kpt_descriptor.KPointDescriptor method) get_index_range() (gpaw.response.frequencies.FrequencyGridDescriptor method) get_indices() (gpaw.kpt_descriptor.KPointDescriptor method) get_k_point_weights() (gpaw.calculator.GPAW 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.grid_descriptor.GridDescriptor 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.kpt_descriptor.KPointDescriptor method) get_orbital_density_matrix() (gpaw.wavefunctions.base.WaveFunctions method) get_orbital_ldos() (gpaw.calculator.GPAW method) get_polarizability() (gpaw.response.df.DielectricFunction method) get_potential_energy() (gpaw.new.ase_interface.ASECalculator method) get_projections() (gpaw.calculator.GPAW method) 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.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_slice() (gpaw.band_descriptor.BandDescriptor method) get_spectrum() (gpaw.lrtddft2.LrTDDFT2 method) get_spin_contamination() (gpaw.density.Density method) get_spin_polarized() (gpaw.calculator.GPAW method) get_stress() (gpaw.new.ase_interface.ASECalculator method) get_stresses() (gpaw.calculator.GPAW method) get_td_energy() (gpaw.tddft.TDDFT method) get_transform_wavefunction_index() (gpaw.kpt_descriptor.KPointDescriptor method) get_transition_contributions() (gpaw.lrtddft2.LrTDDFT2 method) get_transitions() (gpaw.lrtddft2.LrTDDFT2 method) get_value_and_derivative() (gpaw.spline.Spline method) get_wannier_integrals() (gpaw.calculator.GPAW method) get_wannier_localization_matrix() (gpaw.calculator.GPAW method) get_wave_function() (gpaw.utilities.ps2ae.PS2AE method) get_wave_function_array() (gpaw.wavefunctions.base.WaveFunctions method) (gpaw.wavefunctions.pw.PWWaveFunctions method) get_wfs() (gpaw.new.ibzwfs.IBZWaveFunctions method) get_wigner_seitz_densities() (gpaw.calculator.GPAW method) get_wigner_seitz_ldos() (gpaw.calculator.GPAW method) get_workfunctions() (gpaw.hamiltonian.Hamiltonian method) get_xc_difference() (gpaw.hamiltonian.Hamiltonian method) (gpaw.new.ase_interface.ASECalculator method) get_xc_functional() (gpaw.calculator.GPAW method) GGA (class in gpaw.xc.gga) global_index() (gpaw.band_descriptor.BandDescriptor method) global_shape() (gpaw.core.PlaneWaves method) (gpaw.core.UniformGrid method) Gold gpaw GPAW (class in gpaw.calculator) GPAW() (in module gpaw.new.ase_interface) gpaw.berryphase module gpaw.calculator module gpaw.cdft module gpaw.core module gpaw.core.matrix module gpaw.doctools.aamath module gpaw.external module gpaw.fftw module gpaw.fulldiag module gpaw.gpu module gpaw.gpu.cpupy module gpaw.gpu.cpupyx module gpaw.hyperfine module gpaw.lcao.scissors module gpaw.new.spinspiral module gpaw.nlopt module gpaw.occupations module gpaw.point_groups module gpaw.response.bse module gpaw.response.frequencies module gpaw.response.g0w0 module gpaw.response.qeh 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.utilities.ibz2bz module gpaw.wannier90 module gpaw.xc.qna module gpaw.zero_field_splitting module GPAW_GPU GPAW_SETUP_PATH, [1], [2], [3], [4], [5] gpts (gpaw.new.input_parameters.InputParameters attribute) gpw_files() (in module gpaw.test.conftest) GridDescriptor (class in gpaw.grid_descriptor) griditer() (gpaw.lfc.LocalizedFunctionsCollection method) gs_adapter() (gpaw.new.ase_interface.ASECalculator method)

H

h (gpaw.new.input_parameters.InputParameters attribute) Hafnium Hamiltonian (class in gpaw.hamiltonian) hamiltonian (gpaw.new.ase_interface.ASECalculator property) have_fftw() (in module gpaw.fftw)

Helium Hubbard hund (gpaw.new.input_parameters.InputParameters attribute) Hydrogen hyperfine_parameters() (in module gpaw.hyperfine)

I

ibz2bz() (gpaw.wavefunctions.fd.FDWaveFunctions method) (in module gpaw.utilities.ibz2bz) IBZWaveFunctions (class in gpaw.new.ibzwfs) icalculate() (gpaw.calculator.GPAW method) iconverge() (gpaw.new.calculation.DFTCalculation method) ifft() (gpaw.core.plane_waves.PlaneWaveExpansions method) (gpaw.fftw.FFTWPlans 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_tmp_dir() (in module gpaw.test.conftest) indices() (gpaw.core.PlaneWaves method) Indium initial_wannier() (gpaw.calculator.GPAW method) initialize() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) initialize_directly_from_arrays() (gpaw.density.Density method) initialize_from_atomic_densities() (gpaw.density.Density method) initialize_from_lcao_coefficients() (gpaw.wavefunctions.pw.PWWaveFunctions method) initialize_from_other_density() (gpaw.density.Density method) initialize_from_wavefunctions() (gpaw.density.Density method) initialize_positions() (gpaw.calculator.GPAW method) initialize_wave_functions_from_lcao() (gpaw.wavefunctions.lcao.LCAOWaveFunctions method) initialize_wave_functions_from_restart_file() (gpaw.wavefunctions.lcao.LCAOWaveFunctions method)

initialized (gpaw.new.ase_interface.ASECalculator property) InputParameters (class in gpaw.new.input_parameters) integrate() (gpaw.core.atom_centered_functions.AtomCenteredFunctions method) (gpaw.core.plane_waves.PlaneWaveExpansions method) (gpaw.core.uniform_grid.UniformGridFunctions method) (gpaw.grid_descriptor.GridDescriptor method) (gpaw.lfc.LocalizedFunctionsCollection method) integrate2() (gpaw.lfc.BasisFunctions method) interpolate() (gpaw.core.arrays.DistributedArrays method) (gpaw.core.plane_waves.PlaneWaveExpansions method) (gpaw.core.uniform_grid.UniformGridFunctions method) interpolate_grid_points() (gpaw.grid_descriptor.GridDescriptor method) inv() (gpaw.core.matrix.Matrix method) invcholesky() (gpaw.core.matrix.Matrix method) Iodine Iridium Iron is_hip (in module gpaw.gpu) is_master() (gpaw.new.ibzwfs.IBZWaveFunctions method) is_my_grid_point() (gpaw.grid_descriptor.GridDescriptor method) items() (gpaw.core.atom_arrays.AtomArrays method) (gpaw.new.input_parameters.InputParameters method) itemsize (gpaw.core.PlaneWaves attribute) iterate() (gpaw.eigensolvers.eigensolver.Eigensolver method) (gpaw.new.scf.SCFLoop method) iterate2() (gpaw.poisson.FDPoissonSolver method) iterate_one_k_point() (gpaw.eigensolvers.eigensolver.Eigensolver method)

J

Jellium (class in gpaw.jellium)

JelliumSlab (class in gpaw.jellium)

K

keys() (gpaw.core.atom_arrays.AtomArrays method) kinetic_energies() (gpaw.core.PlaneWaves method) KPoint (class in gpaw.kpoint)

KPointDescriptor (class in gpaw.kpt_descriptor) kpts (gpaw.new.input_parameters.InputParameters attribute) Krypton

L

layout (gpaw.core.atom_centered_functions.AtomCenteredFunctions property) lcao_to_grid() (gpaw.lfc.BasisFunctions method) LCAOTDDFT (class in gpaw.lcaotddft) LCAOWaveFunctions (class in gpaw.wavefunctions.lcao) LDA+U Lead libxc

linearize_to_xc() (gpaw.calculator.GPAW method) Lithium 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)

M

magmoms (gpaw.new.input_parameters.InputParameters attribute) magmoms() (gpaw.new.calculation.DFTCalculation method) Magnesium 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) Manganese map_indices() (gpaw.core.PlaneWaves method) marzari_vanderbilt() (in module gpaw.occupations) Matrix (class in gpaw.core.matrix) matrix (gpaw.core.arrays.DistributedArrays property) (gpaw.core.atom_arrays.AtomArrays property) (gpaw.core.plane_waves.PlaneWaveExpansions property) matrix() (gpaw.core.matrix.MatrixDistribution method) matrix_elements() (gpaw.core.arrays.DistributedArrays method) MatrixDistribution (class in gpaw.core.matrix) max() (gpaw.mpi._Communicator method) MaxIter (class in gpaw.convergence_criteria) Mercury methfessel_paxton() (in module gpaw.occupations) min() (gpaw.mpi._Communicator method) MinIter (class in gpaw.convergence_criteria) mmm() (in module gpaw.utilities.blas) mode (gpaw.new.input_parameters.InputParameters attribute) module gpaw.berryphase gpaw.calculator gpaw.cdft gpaw.core gpaw.core.matrix gpaw.doctools.aamath gpaw.external gpaw.fftw gpaw.fulldiag gpaw.gpu gpaw.gpu.cpupy gpaw.gpu.cpupyx gpaw.hyperfine gpaw.lcao.scissors gpaw.new.spinspiral gpaw.nlopt gpaw.occupations gpaw.point_groups gpaw.response.bse gpaw.response.frequencies gpaw.response.g0w0 gpaw.response.qeh gpaw.solvation gpaw.solvation.sjm gpaw.tddft gpaw.tetrahedron gpaw.unfold gpaw.utilities gpaw.utilities.dipole gpaw.utilities.ekin gpaw.utilities.ibz2bz gpaw.wannier90 gpaw.xc.qna gpaw.zero_field_splitting

Molybdenum moment() (gpaw.core.plane_waves.PlaneWaveExpansions method) (gpaw.core.uniform_grid.UniformGridFunctions method) morph() (gpaw.core.plane_waves.PlaneWaveExpansions method) (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) move() (gpaw.core.atom_centered_functions.AtomCenteredFunctions method) (gpaw.new.calculation.DFTState method) (gpaw.new.density.Density method) (gpaw.new.ibzwfs.IBZWaveFunctions method) (gpaw.new.pot_calc.PotentialCalculator method) (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) move_atoms() (gpaw.new.ase_interface.ASECalculator method) (gpaw.new.calculation.DFTCalculation method) multiply() (gpaw.core.matrix.Matrix method) (gpaw.core.matrix.MatrixDistribution method) multiply_by_eikr() (gpaw.core.uniform_grid.UniformGridFunctions method) my_row_range() (gpaw.core.matrix.MatrixDistribution method)

N

nabla() (in module gpaw.gaunt) name (gpaw.new.ase_interface.ASECalculator attribute) name() (gpaw.mpi._Communicator method) nbands (gpaw.new.input_parameters.InputParameters attribute) Neon new() (gpaw.calculator.GPAW method) (gpaw.core.arrays.DistributedArrays method) (gpaw.core.atom_arrays.AtomArrays method) (gpaw.core.atom_arrays.AtomArraysLayout method) (gpaw.core.matrix.Matrix method) (gpaw.core.matrix.MatrixDistribution method) (gpaw.core.plane_waves.PlaneWaveExpansions method) (gpaw.core.PlaneWaves method) (gpaw.core.uniform_grid.UniformGridFunctions method) (gpaw.core.UniformGrid 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.grid_descriptor.GridDescriptor method) Nickel Niobium Nitrogen non_self_consistent_eigenvalues() (in module gpaw.hybrids.eigenvalues) non_self_consistent_energy() (in module gpaw.hybrids.energy) NonLinearFrequencyDescriptor (class in gpaw.response.frequencies) norm2() (gpaw.core.plane_waves.PlaneWaveExpansions method) (gpaw.core.uniform_grid.UniformGridFunctions method) normalize() (gpaw.density.Density method) (gpaw.new.density.Density method) NumpyFFTPlan (class in gpaw.fftw) NumpyFFTPlans (class in gpaw.fftw)

O

occupation_numbers() (gpaw.spinorbit.BZWaveFunctions method) (in module gpaw.occupations) OccupationNumberCalculator (class in gpaw.occupations) OFDFT

orthonormalize() (gpaw.new.ibzwfs.IBZWaveFunctions method) (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) Osmium Oxygen

P

P_ani (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions property) Palladium parallel (gpaw.new.input_parameters.InputParameters attribute) ParallelLayout (class in gpaw.occupations) parameters (gpaw.new.ase_interface.ASECalculator property) paste() (gpaw.core.PlaneWaves method) pdos_weights() (gpaw.spinorbit.BZWaveFunctions method) (gpaw.spinorbit.WaveFunction method) phase_factors_cd (gpaw.core.UniformGrid property) Phosphorus photoabsorption_spectrum() (in module gpaw.tddft) plane_wave() (gpaw.grid_descriptor.GridDescriptor method) PlaneWaveExpansions (class in gpaw.core.plane_waves) PlaneWaves (class in gpaw.core) Platinum plot_raman() (gpaw.elph.RamanData class method) plot_spectral_function() (in module gpaw.unfold) PointChargePotential (class in gpaw.external)

PointGroup (class in gpaw.point_groups) poissonsolver (gpaw.new.input_parameters.InputParameters attribute) Potassium Potential (class in gpaw.new.potential) PotentialCalculator (class in gpaw.new.pot_calc) PotentialCollection (class in gpaw.external) prepare_mom_calculation() (in module gpaw.mom) print_memory_estimate() (gpaw.calculator.GPAW method) product() (gpaw.mpi._Communicator method) Projections (class in gpaw.projections) propagate() (gpaw.tddft.TDDFT method) prune_symmetries_atoms() (gpaw.symmetry.Symmetry method) PS2AE (class in gpaw.utilities.ps2ae) pt_aiX (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions property) PW (class in gpaw.wavefunctions.pw) PWFDWaveFunctions (class in gpaw.new.pwfd.wave_functions) PWWaveFunctions (class in gpaw.wavefunctions.pw) PYTHONPATH, [1]

Q

QNA (class in gpaw.xc.qna)

R

Radon RamanData (class in gpaw.elph) random_wave_functions() (gpaw.wavefunctions.fd.FDWaveFunctions method) randomize() (gpaw.core.plane_waves.PlaneWaveExpansions method) (gpaw.core.uniform_grid.UniformGridFunctions method) ranks_from_fractional_positions() (gpaw.core.UniformGrid method) raw_dos() (gpaw.dos.DOSCalculator method) raw_pdos() (gpaw.dos.DOSCalculator method) read() (gpaw.calculator.GPAW method) (gpaw.lrtddft2.LrTDDFT2 method) receive() (in module gpaw.mpi) reciprocal_vectors() (gpaw.core.PlaneWaves method) redist() (gpaw.core.matrix.Matrix method) (gpaw.projections.Projections method)

reduce() (gpaw.symmetry.Symmetry method) refine() (gpaw.grid_descriptor.GridDescriptor 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) results (gpaw.new.ase_interface.ASECalculator property) Rhenium Rhodium rk() (in module gpaw.utilities.blas) rows (gpaw.core.matrix.MatrixDistribution attribute) Rubidium run() (gpaw.elph.DisplacementRunner method) Ruthenium

S

scaled() (gpaw.core.uniform_grid.UniformGridFunctions method) Scandium scatter() (gpaw.mpi._Communicator method) scatter_from() (gpaw.core.atom_arrays.AtomArrays method) (gpaw.core.plane_waves.PlaneWaveExpansions method) (gpaw.core.uniform_grid.UniformGridFunctions method) scatter_from_all() (gpaw.core.plane_waves.PlaneWaveExpansions method) SCFLoop (class in gpaw.new.scf) (class in gpaw.scf) Scissors (class in gpaw.lcao.scissors) second_derivative() (gpaw.lfc.LocalizedFunctionsCollection method) Selenium send() (in module gpaw.mpi) set() (gpaw.calculator.GPAW method) set_basis_info() (gpaw.elph.Supercell method) set_communicator() (gpaw.kpt_descriptor.KPointDescriptor method) set_grid_descriptor() (gpaw.jellium.Jellium method) set_label() (gpaw.calculator.GPAW method) set_positions() (gpaw.calculator.GPAW method) set_symmetry() (gpaw.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) (gpaw.new.input_parameters.InputParameters attribute) shape (gpaw.core.matrix.MatrixDistribution attribute) Silicon Silver size (gpaw.core.UniformGrid property)

sizes() (gpaw.core.atom_arrays.AtomArraysLayout method) SJM (class in gpaw.solvation.sjm) SJMPower12Potential (class in gpaw.solvation.sjm) soc (gpaw.new.input_parameters.InputParameters attribute) soc_eigenstates() (in module gpaw.spinorbit) Sodium SolvationGPAW (class in gpaw.solvation.calculator) spin_projections() (gpaw.spinorbit.BZWaveFunctions method) spinpol (gpaw.new.input_parameters.InputParameters attribute) Spline (class in gpaw.spline) spos_ac (gpaw.new.ase_interface.ASECalculator property) StepPotentialz (class in gpaw.external) stress() (gpaw.new.calculation.DFTCalculation method) stress_tensor_contribution() (gpaw.core.atom_centered_functions.AtomCenteredFunctions method) Strontium subspace_diagonalize() (gpaw.eigensolvers.eigensolver.Eigensolver method) (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) Sulfur sum() (gpaw.mpi._Communicator method) summary() (gpaw.xc.functional.XCFunctional method) Supercell (class in gpaw.elph) symmetrize() (gpaw.core.uniform_grid.UniformGridFunctions method) (gpaw.new.density.Density method) (gpaw.symmetry.Symmetry method) symmetrize_forces() (gpaw.symmetry.Symmetry method) symmetrize_positions() (gpaw.symmetry.Symmetry method) symmetrize_wavefunction() (gpaw.symmetry.Symmetry method) Symmetry (class in gpaw.symmetry) symmetry (gpaw.new.input_parameters.InputParameters attribute) SymmetryChecker (class in gpaw.point_groups)

T

Tantalum TDDFT (class in gpaw.tddft) Tellurium test test() (gpaw.mpi._Communicator method) testall() (gpaw.mpi._Communicator method) TetrahedronMethod (class in gpaw.tetrahedron) Thallium Tin Titanium to_cpu() (gpaw.core.atom_arrays.AtomArrays method) (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.plane_waves.PlaneWaveExpansions method) (gpaw.core.uniform_grid.UniformGridFunctions method)

to_uniform_grid_wave_functions() (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) to_xp() (gpaw.core.arrays.DistributedArrays method) (gpaw.core.atom_arrays.AtomArrays method) todict() (gpaw.xc.functional.XCFunctional method) (gpaw.xc.gga.GGA method) (gpaw.xc.qna.QNA method) tostring() (gpaw.xc.functional.XCFunctional method) transform() (gpaw.spinorbit.WaveFunction method) transform_wave_function() (gpaw.kpt_descriptor.KPointDescriptor method) transformer() (gpaw.core.UniformGrid method) translate_ranks() (gpaw.mpi._Communicator method) TransportCalculator (class in ase.transport.calculators) tril2full() (gpaw.core.matrix.Matrix method) Tungsten txt (gpaw.new.input_parameters.InputParameters attribute)

U

Unfold (class in gpaw.unfold) UniformGrid (class in gpaw.core)

UniformGridFunctions (class in gpaw.core.uniform_grid) update() (gpaw.hamiltonian.Hamiltonian method) (gpaw.new.density.Density method)

V

values() (gpaw.core.atom_arrays.AtomArrays method)

Vanadium Vector (in module gpaw.typing)

W

wait() (gpaw.mpi._Communicator method) waitall() (gpaw.mpi._Communicator method) wannier_matrix() (gpaw.grid_descriptor.GridDescriptor method) WaveFunction (class in gpaw.spinorbit) WaveFunctions (class in gpaw.wavefunctions.base) weights() (gpaw.eigensolvers.eigensolver.Eigensolver method) wfs (gpaw.new.ase_interface.ASECalculator property) where_is_q() (gpaw.kpt_descriptor.KPointDescriptor method) who_has() (gpaw.band_descriptor.BandDescriptor method) (gpaw.kpt_descriptor.KPointDescriptor method)

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

X

xc (gpaw.new.input_parameters.InputParameters attribute) XC() (in module gpaw.xc) XCFunctional (class in gpaw.xc.functional)

Xenon xy() (gpaw.core.uniform_grid.UniformGridFunctions method) xyz() (gpaw.core.UniformGrid method)

Y

Yttrium

Z

zero_pad() (gpaw.grid_descriptor.GridDescriptor method) zeros() (gpaw.band_descriptor.BandDescriptor method) (gpaw.core.atom_arrays.AtomArraysLayout method) (gpaw.grid_descriptor.GridDescriptor method)

zfs() (in module gpaw.zero_field_splitting) Zinc Zirconium