ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

Symbols
$HOME, 9
$PATH, 191
$PYTHONPATH, 191
A
Abinit (class in abinit), 113
abinit (module), 112
ABINIT_PP_PATH, 112
ABINIT_SCRIPT, 112
add_adsorbate() (in module ase.lattice.surface), 90
add_axes() (ase.visualize.vtk.atoms.vtkAtoms method),
108
add_cell() (ase.visualize.vtk.atoms.vtkAtoms method),
108
add_forces() (ase.visualize.vtk.atoms.vtkAtoms
method), 108
Atoms (class in ase.atoms), 58
atoms (module), 53
INDEX
B
basics (module), 72
bcc100() (in module ase.lattice.surface), 87
bcc110() (in module ase.lattice.surface), 88
bcc111() (in module ase.lattice.surface), 88
build() (ase.calculators.neighborlist.NeighborList
method), 138
Bulk modulus, 172
bulk() (in module ase.structure), 83
BundleTrajectory (class in ase.io.bundletrajectory), 170
C
calc (ase.atoms.Atoms attribute), 59
calculate (module), 79
add_scalar_property() (ase.visualize.vtk.grid.vtkAtomicPositions calculate() (ase.calculators.fleur.FLEUR method), 130
method), 108
calculation_required() (ase.calculators.interface.Calculator
add_vector_property() (ase.visualize.vtk.grid.vtkAtomicPositions method), 136
method), 109
Calculator (class in ase.calculators.interface), 136
add_velocities() (ase.visualize.vtk.atoms.vtkAtoms calculators (module), 109
method), 108
Castep (class in castep), 131
adjust_forces() (in module constraints), 142
castep (module), 131
adjust_positions() (in module constraints), 142 cell (ase.atoms.Atoms attribute), 59
ag, 72
center() (ase.atoms.Atoms method), 59
Aims (class in FHI-aims), 124
chemical_symbols (in module data), 166
AimsCube (class in FHI-aims), 126
Class, 181
API, 181
close() (ase.io.bundletrajectory.BundleTrajectory
append() (ase.atoms.Atoms method), 59
method), 171
ASE, 181
close() (ase.io.trajectory.PickleTrajectory method), 169
ase, 79
constraints (ase.atoms.Atoms attribute), 59
ase (module), 51
constraints (module), 139
ase-gui, 72
Constructor, 181
ase.atom (module), 65
copy() (ase.atoms.Atoms method), 59
ase.dft (module), 162
covalent_radii (in module data), 166
ase.io.trajectory (module), 169
cpk_colors (in module data), 166
ase.lattice.surface (module), 86
ase.transport.calculators.TransportCalculator (class in D
transport), 166
ASE2ase, 201
assert() (in module test), 195
Atom (class in ase.atom), 65
atomic_masses (in module data), 166
atomic_names (in module data), 166
atomic_numbers (in module data), 167
data (module), 166
delete_bundle() (ase.io.bundletrajectory.BundleTrajectory
class method), 171
DFT, 181
dft (module), 156
dft.dos (module), 161
207