ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
L
LAMMPS (class in lammps), 127
lammps (module), 126
LAMMPS_COMMAND, 127
Langevin (class in md.langevin), 153
LAPW, 181
lattice (module), 93
lattice.spacegroup (module), 23
localize() (ase.dft.wannier.Wannier method), 160
log() (ase.io.bundletrajectory.BundleTrajectory
method), 171
log() (ase.visualize.fieldplotter.FieldPlotter method),
106
log() (ase.visualize.primiplotter.PrimiPlotter method),
105
M
max_spread() (ase.dft.wannier.Wannier method), 160
md (module), 152
md.langevin (module), 153
md.npt (module), 154
md.nptberendsen (module), 155
md.nvtberendsen (module), 154
md.verlet (module), 153
Method, 181
MMTK (class in mmtk), 127
mmtk (module), 127
molecule() (in module ase.data.molecules), 97
monkhorst_pack() (in module ase.dft.kpoints), 156
N
Namespace, 181
nanotube() (in module ase.structure), 84
ndarray, 181
NEB (class in ase.neb), 143
neb (module), 143
NeighborList (class in ase.calculators.neighborlist), 138
new_array() (ase.atoms.Atoms method), 62
NPT (class in md.npt), 154
NPTBerendsen (class in md.nptberendsen), 155
numbers (ase.atoms.Atoms attribute), 62
NumPy, 181
NVTBerendsen (class in md.nvtberendsen), 154
O
open() (ase.io.trajectory.PickleTrajectory method), 169
optimize (module), 98
optimize.basin (module), 101
optimize.bfgslinesearch (module), 101
optimize.fire (module), 99
optimize.lbfgs (module), 99
optimize.mdmin (module), 100
optimize.qn (module), 98
optimize.sciopt (module), 100
P
parallel (module), 102
paropen() (in module ase.parallel), 102
parprint() (in module ase.parallel), 102
PATH, 13, 188
pbc (ase.atoms.Atoms attribute), 62
phonons (module), 147
PickleTrajectory (class in ase.io.trajectory), 169
plot() (ase.visualize.fieldplotter.FieldPlotter method),
106
plot() (ase.visualize.primiplotter.PrimiPlotter method),
105
pop() (ase.atoms.Atoms method), 62
positions (ase.atoms.Atoms attribute), 62
post_write_attach() (ase.io.bundletrajectory.BundleTrajectory
method), 171
post_write_attach() (ase.io.trajectory.PickleTrajectory
method), 169
pre_write_attach() (ase.io.bundletrajectory.BundleTrajectory
method), 171
pre_write_attach() (ase.io.trajectory.PickleTrajectory
method), 169
PrimiPlotter (class in ase.visualize.primiplotter), 104
Python, 181
PYTHONPATH, 13, 18, 188
PYTHONSTARTUP, 16
R
rattle() (ase.atoms.Atoms method), 62
read() (in module ase.io), 67
read_cube_data() (in module io), 70
read_extra_data() (ase.io.bundletrajectory.BundleTrajectory
method), 171
reference_states (in module data), 167
relax() (ase.calculators.fleur.FLEUR method), 130
repeat() (ase.atoms.Atoms method), 62
rotate() (ase.atoms.Atoms method), 62
rotate_dihedral() (ase.atoms.Atoms method), 63
rotate_euler() (ase.atoms.Atoms method), 63
run() (ase.vibrations.Vibrations method), 146
S
save() (ase.dft.wannier.Wannier method), 160
SciPyFminBFGS (class in ase.optimize.sciopt), 100
SciPyFminCG (class in ase.optimize.sciopt), 100
Scope, 181
select_data() (ase.io.bundletrajectory.BundleTrajectory
method), 171
set_actor() (ase.visualize.vtk.module.vtkGlyphModule
method), 109
set_angle() (ase.atoms.Atoms method), 63
set_array() (ase.atoms.Atoms method), 63
set_atomic_numbers() (ase.atoms.Atoms method), 63
set_atoms() (ase.calculators.interface.Calculator
method), 137
set_atoms() (ase.io.trajectory.PickleTrajectory
method), 170
set_background() (ase.visualize.fieldplotter.FieldPlotter
method), 106
210 Index