ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
dft.kpoints (module), 156
dft.kpoints.cc12_2x3 (in module dft.kpoints), 157
dft.kpoints.cc162_1x1 (in module dft.kpoints), 157
dft.kpoints.cc162_sq3xsq3 (in module dft.kpoints), 157
dft.kpoints.cc18_1x1 (in module dft.kpoints), 157
dft.kpoints.cc18_sq3xsq3 (in module dft.kpoints), 157
dft.kpoints.cc54_1x1 (in module dft.kpoints), 157
dft.kpoints.cc54_sq3xsq3 (in module dft.kpoints), 157
dft.kpoints.cc6_1x1 (in module dft.kpoints), 157
dft.stm (module), 162
dft.wannier (module), 157
dftb (module), 117
DFTCalculator (class in ase.calculators.interface), 137
diamond100() (in module ase.lattice.surface), 87
diamond111() (in module ase.lattice.surface), 89
Docstring, 181
DOS (class in ase.dft.dos), 162
E
edit (module), 75
edit() (ase.atoms.Atoms method), 59
EMT, 181
EMT (class in emt), 111
emt (module), 111
environment variable
$HOME, 9
$PATH, 191
$PYTHONPATH, 191
ABINIT_PP_PATH, 112
ABINIT_SCRIPT, 112
FLEUR, 129
FLEUR_INPGEN, 129
HOME, 13
LAMMPS_COMMAND, 127
PATH, 13, 188
PYTHONPATH, 13, 18, 188
PYTHONSTARTUP, 16
SIESTA_PP_PATH, 114
SIESTA_SCRIPT, 114
VASP_PP_PATH, 122
VASP_SCRIPT, 122
EquationOfState (class in ase.utils.eos), 172
Exciting (class in ase.calculators.exciting), 128
Exciting (class in exciting), 128
exciting (module), 128
extend() (ase.atoms.Atoms method), 59
F
fcc100() (in module ase.lattice.surface), 87
fcc110() (in module ase.lattice.surface), 87
fcc111() (in module ase.lattice.surface), 88
FHI-aims (module), 124
FieldPlotter (class in ase.visualize.fieldplotter), 106
Filter (class in constraints), 142
FixAtoms (class in constraints), 139
FixBondLength (class in constraints), 139
FixBondLengths (class in constraints), 140
FixedLine (class in ase.constraints), 140
FixedMode (class in ase.constraints), 140
FixedPlane (class in ase.constraints), 140
FixInternals (class in constraints), 141
FLEUR, 129
fleur (module), 129
FLEUR_INPGEN, 129
G
get_actor() (ase.visualize.vtk.module.vtkGlyphModule
method), 109
get_angle() (ase.atoms.Atoms method), 59
get_angular_momentum() (ase.atoms.Atoms method),
60
get_array() (ase.atoms.Atoms method), 60
get_atomic_numbers() (ase.atoms.Atoms method), 60
get_bz_k_points() (ase.calculators.interface.DFTCalculator
method), 137
get_calculation_done() (ase.atoms.Atoms method), 60
get_calculator() (ase.atoms.Atoms method), 60
get_cell() (ase.atoms.Atoms method), 60
get_celldisp() (ase.atoms.Atoms method), 60
get_center_of_mass() (ase.atoms.Atoms method), 60
get_centers() (ase.dft.wannier.Wannier method), 159
get_charges() (ase.atoms.Atoms method), 60
get_chemical_formula() (ase.atoms.Atoms method), 60
get_chemical_symbols() (ase.atoms.Atoms method),
60
get_dihedral() (ase.atoms.Atoms method), 60
get_dipole_moment() (ase.atoms.Atoms method), 60
get_distance() (ase.atoms.Atoms method), 60
get_distribution_moment() (in module ase.dft), 162
get_dos() (ase.dft.dos.DOS method), 162
get_effective_potential()
(ase.calculators.interface.DFTCalculator
method), 137
get_eigenvalues() (ase.calculators.interface.DFTCalculator
method), 137
get_energies() (ase.dft.dos.DOS method), 162
get_energies() (ase.vibrations.Vibrations method), 146
get_enthalpy() (ase.thermochemistry.IdealGasThermo
method), 174
get_entropy() (ase.thermochemistry.HarmonicThermo
method), 175
get_entropy() (ase.thermochemistry.IdealGasThermo
method), 174
get_fermi_level() (ase.calculators.interface.DFTCalculator
method), 137
get_forces() (ase.atoms.Atoms method), 61
get_forces() (ase.calculators.interface.Calculator
method), 136
get_free_energy() (ase.thermochemistry.HarmonicThermo
method), 175
get_free_energy() (ase.thermochemistry.IdealGasThermo
method), 174
get_frequencies() (ase.vibrations.Vibrations method),
146
get_function() (ase.dft.wannier.Wannier method), 159
208 Index