ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
get_functional_value() (ase.dft.wannier.Wannier
method), 137
method), 159
get_radii() (ase.dft.wannier.Wannier method), 160
get_hamiltonian() (ase.dft.wannier.Wannier method), get_reciprocal_cell() (ase.atoms.Atoms method), 61
159
get_scaled_positions() (ase.atoms.Atoms method), 61
get_hamiltonian_kpoint() (ase.dft.wannier.Wannier get_spectrum() (ase.infrared.InfraRed method), 151
method), 159
get_spin_polarized() (ase.calculators.interface.DFTCalculator
get_hopping() (ase.dft.wannier.Wannier method), 160
method), 137
get_ibz_k_points() (ase.calculators.interface.DFTCalculator get_stress() (ase.atoms.Atoms method), 61
method), 137
get_stress() (ase.calculators.interface.Calculator
get_initial_magnetic_moments() (ase.atoms.Atoms
method), 136
method), 61
get_stresses() (ase.atoms.Atoms method), 62
get_internal_energy() (ase.thermochemistry.HarmonicThermo get_tags() (ase.atoms.Atoms method), 62
method), 175
get_temperature() (ase.atoms.Atoms method), 62
get_isotropic_pressure() (ase.atoms.Atoms method), 61 get_total_energy() (ase.atoms.Atoms method), 62
get_k_point_weights() (ase.calculators.interface.DFTCalculator get_unstructured_grid()
method), 137
(ase.visualize.vtk.grid.vtkAtomicPositions
get_kinetic_energy() (ase.atoms.Atoms method), 61
method), 109
get_magnetic_moment() (ase.atoms.Atoms method), get_velocities() (ase.atoms.Atoms method), 62
61
get_volume() (ase.atoms.Atoms method), 62
get_magnetic_moment()
get_wannier_localization_matrix()
(ase.calculators.interface.DFTCalculator
(ase.calculators.interface.DFTCalculator
method), 137
method), 138
get_magnetic_moments() (ase.atoms.Atoms method), get_xc_functional() (ase.calculators.interface.DFTCalculator
61
method), 138
get_masses() (ase.atoms.Atoms method), 61
graphene_nanoribbon() (in module ase.structure), 84
get_momenta() (ase.atoms.Atoms method), 61 gromacs (module), 134
get_moments_of_inertia() (ase.atoms.Atoms method), gui, 72
61
gui (module), 72
get_monkhorst_pack_size_and_offset()
ase.dft.kpoints), 156
(in module
H
get_neighbors() (ase.calculators.neighborlist.NeighborListHarmonicThermo
(class in ase.thermochemistry), 175
method), 138
has() (ase.atoms.Atoms method), 62
get_number_of_atoms() (ase.atoms.Atoms method), 61 hcp0001() (in module ase.lattice.surface), 88
get_number_of_bands()
hcp10m10() (in module ase.lattice.surface), 87
(ase.calculators.interface.DFTCalculator HF, 181
method), 137
HOME, 13
get_number_of_grid_points()
(ase.calculators.interface.DFTCalculator I
method), 137
IdealGasThermo (class in ase.thermochemistry), 173
get_number_of_spins()
InfraRed (class in ase.infrared), 150
(ase.calculators.interface.DFTCalculator infrared (module), 149
method), 137
initial_wannier() (ase.calculators.interface.DFTCalculator
get_occupation_numbers()
method), 138
(ase.calculators.interface.DFTCalculator initialize() (ase.dft.wannier.Wannier method), 160
method), 137
initialize_density() (ase.calculators.fleur.FLEUR
get_pbc() (ase.atoms.Atoms method), 61
method), 130
get_pdos() (ase.dft.wannier.Wannier method), 160 Instance, 181
get_points() (ase.visualize.vtk.grid.vtkAtomicPositions interpolate() (neb.NEB method), 143
method), 109
io (module), 67
get_positions() (ase.atoms.Atoms method), 61 is_bundle() (ase.io.bundletrajectory.BundleTrajectory
get_potential_energies() (ase.atoms.Atoms method), 61
static method), 171
get_potential_energy() (ase.atoms.Atoms method), 61 is_empty_bundle() (ase.io.bundletrajectory.BundleTrajectory
get_potential_energy() (ase.calculators.interface.Calculator static method), 171
method), 136
get_pseudo_density() (ase.calculators.interface.DFTCalculator J
method), 137
Jacapo (class in jacapo), 111
get_pseudo_wave_function()
jacapo (module), 111
(ase.calculators.interface.DFTCalculator
Index 209