ASE
About
Installation
Tutorials
Modules
Command line tool
Tips and tricks
Gallery
Release notes
Contact
Other projects using ASE
Development
Frequently Asked Questions
ASE Workshop 2019
ASE
index
|
modules
|
gitlab
Index
_
|
A
|
B
|
C
|
D
|
E
|
F
|
G
|
H
|
I
|
J
|
K
|
L
|
M
|
N
|
O
|
P
|
Q
|
R
|
S
|
T
|
U
|
V
|
W
|
X
|
Z
_
__add__() (ase.formula.Formula method)
__contains__() (ase.formula.Formula method)
__divmod__() (ase.formula.Formula method)
__eq__() (ase.formula.Formula method)
__format__() (ase.formula.Formula method)
__getitem__() (ase.formula.Formula method)
__len__() (ase.formula.Formula method)
__mul__() (ase.formula.Formula method)
A
acoustic() (ase.phonons.Phonons method)
add_adsorbate() (in module ase.build)
add_array() (ase.io.ulm.Writer method)
add_vacuum() (in module ase.build)
adjacency_matrix (ase.geometry.analysis.Analysis attribute)
adjust_forces() (in module ase.constraints)
adjust_momenta() (in module ase.constraints)
adjust_positions() (in module ase.constraints)
adjust_potential_energy() (in module ase.constraints)
adsorbate_info (ase.Atoms attribute)
ag
Aims (class in ase.calculators.aims)
AimsCube (class in ase.calculators.aims)
all_angles (ase.geometry.analysis.Analysis attribute)
all_bonds (ase.geometry.analysis.Analysis attribute)
all_dihedrals (ase.geometry.analysis.Analysis attribute)
Analysis (class in ase.geometry.analysis)
analyze_dimensionality() (in module ase.geometry.dimensionality)
angles() (ase.cell.Cell method)
(ase.geometry.Cell method)
append() (ase.Atoms method)
apply_cutoff() (ase.phonons.Phonons method)
ascell() (ase.cell.Cell class method)
(ase.geometry.Cell class method)
asdict() (ase.calculators.vasp.Vasp2 method)
(ase.io.ulm.Reader method)
ase (module)
ase-gui
ase.atom (module)
ase.atoms (module)
ase.build (module)
ase.calculators (module)
ase.calculators.abinit (module)
ase.calculators.acemolecule (module)
ase.calculators.aims (module)
ase.calculators.amber (module)
ase.calculators.ase_qmmm_manyqm (module)
ase.calculators.castep (module)
ase.calculators.checkpoint (module)
ase.calculators.cp2k (module)
ase.calculators.crystal (module)
ase.calculators.demon (module)
ase.calculators.dftb (module)
ase.calculators.dftd3 (module)
ase.calculators.dmol (module)
ase.calculators.eam (module)
ase.calculators.emt (module)
ase.calculators.espresso (module)
ase.calculators.exciting (module)
ase.calculators.fleur (module)
ase.calculators.gromacs (module)
ase.calculators.gulp (module)
ase.calculators.jacapo (module)
ase.calculators.lammps (module)
ase.calculators.LAMMPSrun (module)
ase.calculators.lj (module)
ase.calculators.loggingcalc (module)
ase.calculators.mopac (module)
ase.calculators.morse (module)
ase.calculators.nwchem (module)
ase.calculators.octopus (module)
ase.calculators.onetep (module)
ase.calculators.openmx (module)
ase.calculators.qmmm (module)
ase.calculators.siesta (module)
ase.calculators.socketio (module)
ase.calculators.test (module)
ase.calculators.tip3p (module)
ase.calculators.tip4p (module)
ase.calculators.turbomole (module)
ase.calculators.vasp (module)
ase.calculators.vasp.vasp2 (module)
ase.cell (module)
ase.cluster (module)
ase.collections (module)
ase.constraints (module)
ase.data (module)
ase.db (module)
ase.db.core (module)
ase.dft (module)
ase.dft.bandgap (module)
ase.dft.dos (module)
ase.dft.kpoints (module)
ase.dft.wannier (module)
ase.dimer (module)
ase.eos (module)
ase.formula (module)
ase.ga (module)
ase.geometry (module)
ase.gui (module)
ase.io (module)
ase.io.opls (module)
ase.io.trajectory (module)
ase.io.ulm (module)
ase.lattice (module)
ase.md (module)
ase.md.langevin (module)
ase.md.npt (module)
ase.md.nptberendsen (module)
ase.md.nvtberendsen (module)
ase.md.velocitydistribution (module)
ase.md.verlet (module)
ase.neb (module)
ase.neighborlist (module)
ase.optimize (module)
ase.optimize.basin (module)
ase.optimize.precon (module)
ase.parallel (module)
ase.phasediagram (module)
ase.phonons (module)
ase.spacegroup (module)
ase.symbols (module)
ase.test (module)
ase.thermochemistry (module)
ase.transport (module)
ase.units (module)
ase.utils (module)
ase.utils.xrdebye (module)
ase.vibrations (module)
ase.visualize (module)
ase.visualize.mlab (module)
ase.visualize.nglview (module)
ASE_ABC_COMMAND
ASE_LAMMPSRUN_COMMAND
ASE_NWCHEM_COMMAND
ASE_ONETEP_COMMAND
ASE_OPENMX_COMMAND
ASE_VASP_COMMAND
,
[1]
,
[2]
ASE_VASP_VDW
assert() (in module ase.test)
Atom (class in ase.atom)
atomic_masses (in module ase.data)
atomic_masses_iupac2016 (in module ase.data)
atomic_masses_legacy (in module ase.data)
atomic_names (in module ase.data)
atomic_numbers (in module ase.data)
Atoms (class in ase)
AtomsRow (class in ase.db.row)
AutoNEB (class in ase.autoneb)
B
band_structure() (ase.calculators.calculator.Calculator method)
(ase.phonons.Phonons method)
bandgap() (in module ase.dft.bandgap)
BandPath (class in ase.dft.kpoints)
bandpath() (ase.cell.Cell method)
(ase.geometry.Cell method)
(ase.lattice.BravaisLattice method)
(in module ase.dft.kpoints)
BandStructure (class in ase.dft.band_structure)
BaseSiesta (class in ase.calculators.siesta.base_siesta)
bcc100() (in module ase.build)
bcc110() (in module ase.build)
bcc111() (in module ase.build)
bcc111_root() (in module ase.build)
BFGS (class in ase.optimize)
BFGSLineSearch (class in ase.optimize)
BravaisLattice (class in ase.lattice)
broadcast() (in module ase.parallel)
build() (ase.neighborlist.NewPrimitiveNeighborList method)
(ase.neighborlist.PrimitiveNeighborList method)
build_neighbor_list() (in module ase.neighborlist)
Bulk modulus
bulk() (in module ase.build)
BundleTrajectory (class in ase.io.bundletrajectory)
C
calc (ase.Atoms attribute)
calc_pattern() (ase.utils.xrdebye.XrDebye method)
calculate() (ase.calculators.calculator.Calculator method)
(ase.calculators.calculator.FileIOCalculator method)
(ase.calculators.checkpoint.CheckpointCalculator method)
(ase.calculators.fleur.FLEUR method)
(ase.calculators.test.FreeElectrons method)
calculate_eos() (in module ase.eos)
calculate_ldos() (ase.dft.stm.STM method)
calculate_numerical_forces() (ase.calculators.calculator.Calculator method)
calculate_numerical_stress() (ase.calculators.calculator.Calculator method)
calculation_required() (ase.calculators.interface.Calculator method)
Calculator (class in ase.calculators.calculator)
(class in ase.calculators.interface)
cartesian_kpts() (ase.dft.kpoints.BandPath method)
cartesian_positions() (ase.cell.Cell method)
(ase.geometry.Cell method)
Castep (class in ase.calculators.castep)
cc12_2x3 (in module ase.dft.kpoints)
cc162_1x1 (in module ase.dft.kpoints)
cc162_sq3xsq3 (in module ase.dft.kpoints)
cc18_1x1 (in module ase.dft.kpoints)
cc18_sq3xsq3 (in module ase.dft.kpoints)
cc54_1x1 (in module ase.dft.kpoints)
cc54_sq3xsq3 (in module ase.dft.kpoints)
cc6_1x1 (in module ase.dft.kpoints)
cell (ase.Atoms attribute)
Cell (class in ase.cell)
(class in ase.geometry)
cell_to_cellpar() (in module ase.geometry)
CellBounds (class in ase.ga.bulk_utilities)
cellpar() (ase.cell.Cell method)
(ase.geometry.Cell method)
(ase.lattice.BravaisLattice method)
cellpar_to_cell() (in module ase.geometry)
center() (ase.Atoms method)
charge (ase.db.row.AtomsRow attribute)
check_eq_forces() (ase.phonons.Phonons method)
check_state() (ase.calculators.calculator.Calculator method)
Checkpoint (class in ase.calculators.checkpoint)
CheckpointCalculator (class in ase.calculators.checkpoint)
chemical_symbols (in module ase.data)
child() (ase.io.ulm.Writer method)
clean() (ase.vibrations.Vibrations method)
clear_cache() (ase.geometry.analysis.Analysis method)
close() (ase.io.bundletrajectory.BundleTrajectory method)
(ase.io.trajectory.TrajectoryReader method)
(ase.io.trajectory.TrajectoryWriter method)
(ase.io.ulm.Writer method)
Collection (class in ase.collections.collection)
combine() (ase.vibrations.Vibrations method)
command (ase.calculators.calculator.FileIOCalculator attribute)
command line tools
compare() (ase.utils.structure_comparator.SymmetryEquivalenceCheck method)
complete() (ase.cell.Cell method)
(ase.geometry.Cell method)
complete_cell() (in module ase.geometry)
connect() (in module ase.db.core)
constrained_forces (ase.db.row.AtomsRow attribute)
constraints (ase.Atoms attribute)
(ase.db.row.AtomsRow attribute)
convert_string_to_fd() (in module ase.utils)
copy() (ase.Atoms method)
(ase.cell.Cell method)
(ase.geometry.Cell method)
count() (ase.db.core.Database method)
(ase.formula.Formula method)
count_atoms() (ase.db.row.AtomsRow method)
covalent_radii (in module ase.data)
CP2K (class in ase.calculators.cp2k)
cpk_colors (in module ase.data)
create_units() (in module ase.units)
crystal() (in module ase.spacegroup)
crystal_structure_from_cell() (in module ase.geometry)
CrystalThermo (class in ase.thermochemistry)
custom_colors() (ase.visualize.ngl.NGLDisplay method)
,
[1]
cut() (in module ase.build)
CutAndSplicePairing (class in ase.ga.bulk_crossovers)
D
D3
data (ase.db.row.AtomsRow attribute)
Database (class in ase.db.core)
dcdft (in module ase.collections)
decompose() (ase.phasediagram.PhaseDiagram method)
(ase.phasediagram.Pourbaix method)
default_parameters (ase.calculators.calculator.Calculator attribute)
(ase.calculators.test.FreeElectrons attribute)
delete() (ase.db.core.Database method)
delete_bundle() (ase.io.bundletrajectory.BundleTrajectory class method)
delta() (in module ase.utils.deltacodesdft)
Demon (class in ase.calculators.demon)
description() (ase.lattice.BravaisLattice method)
DFTCalculator (class in ase.calculators.interface)
diagram() (ase.phasediagram.Pourbaix method)
diamond100() (in module ase.build)
diamond111() (in module ase.build)
DimerControl (class in ase.dimer)
DimerEigenmodeSearch (class in ase.dimer)
distance() (in module ase.geometry)
distance_matrix (ase.geometry.analysis.Analysis attribute)
DMol3 (class in ase.calculators.dmol)
DOS (class in ase.dft.dos)
dos() (ase.phonons.Phonons method)
download_isotope_data() (in module ase.data.isotopes)
E
edit() (ase.Atoms method)
EIQMMM (class in ase.calculators.qmmm)
Embedding (class in ase.calculators.qmmm)
EMT (class in ase.calculators.emt)
environment variable
ABINIT_PP_PATH
ASE_ABC_COMMAND
ASE_ABINIT_COMMAND
ASE_LAMMPSRUN_COMMAND
ASE_NWCHEM_COMMAND
ASE_ONETEP_COMMAND
ASE_OPENMX_COMMAND
ASE_VASP_COMMAND
,
[1]
,
[2]
ASE_VASP_VDW
FLEUR
FLEUR_INPGEN
OPENMX_DFT_DATA_PATH
PATH
,
[1]
,
[2]
,
[3]
,
[4]
,
[5]
,
[6]
,
[7]
PYTHONPATH
,
[1]
,
[2]
,
[3]
PYTHONSTARTUP
SIESTA_COMMAND
SIESTA_PP_PATH
VASP_COMMAND
,
[1]
VASP_PP_PATH
,
[1]
VASP_SCRIPT
,
[1]
,
[2]
EquationOfState (class in ase.eos)
Espresso (class in ase.calculators.espresso)
euler_rotate() (ase.Atoms method)
Exciting (class in ase.calculators.exciting)
,
[1]
ExpCellFilter (class in ase.constraints)
extend() (ase.Atoms method)
ExternalForce (class in ase.constraints)
F
fcc100() (in module ase.build)
fcc110() (in module ase.build)
fcc111() (in module ase.build)
fcc111_root() (in module ase.build)
fcc211() (in module ase.build)
FieldPlotter (class in ase.visualize.fieldplotter)
FileIOCalculator (class in ase.calculators.calculator)
fill() (ase.io.ulm.Writer method)
Filter (class in ase.constraints)
find_current() (ase.dft.stm.STM method)
find_mic() (in module ase.geometry)
find_optimal_cell_shape() (in module ase.build)
FIRE (class in ase.optimize)
first_neighbors() (in module ase.neighborlist)
fit() (ase.eos.EquationOfState method)
FixAtoms (class in ase.constraints)
FixBondLength (class in ase.constraints)
FixBondLengths (class in ase.constraints)
FixCom (class in ase.constraints)
FixedLine (class in ase.constraints)
FixedMode (class in ase.constraints)
FixedPlane (class in ase.constraints)
FixInternals (class in ase.constraints)
FixLinearTriatomic (class in ase.constraints)
FLEUR
FLEUR_INPGEN
flush() (ase.calculators.checkpoint.Checkpoint method)
fmax (ase.db.row.AtomsRow attribute)
fold() (ase.vibrations.Vibrations method)
ForceQMMM (class in ase.calculators.qmmm)
format() (ase.formula.Formula method)
formula (ase.db.row.AtomsRow attribute)
Formula (class in ase.formula)
formula_hill() (in module ase.utils)
formula_metal() (in module ase.utils)
free_electron_band_structure() (ase.dft.kpoints.BandPath method)
FreeElectrons (class in ase.calculators.test)
from_dict() (ase.formula.Formula static method)
from_list() (ase.formula.Formula method)
fromcellpar() (ase.cell.Cell class method)
(ase.geometry.Cell class method)
fromdict() (ase.calculators.vasp.Vasp2 method)
G
g2 (in module ase.collections)
gcd() (in module ase.utils)
get() (ase.db.core.Database method)
(ase.db.row.AtomsRow method)
(ase.io.ulm.Reader method)
(ase.utils.xrdebye.XrDebye method)
get_all_distances() (ase.Atoms method)
get_angle() (ase.Atoms method)
get_angle_value() (ase.geometry.analysis.Analysis method)
get_angles() (ase.Atoms method)
(ase.geometry.analysis.Analysis method)
(in module ase.geometry)
get_angular_momentum() (ase.Atoms method)
get_array() (ase.Atoms method)
get_atomic_numbers() (ase.Atoms method)
get_atoms() (ase.db.core.Database method)
get_averaged_current() (ase.dft.stm.STM method)
get_barrier() (ase.neb.NEBTools method)
get_bond_value() (ase.geometry.analysis.Analysis method)
get_bonds() (ase.geometry.analysis.Analysis method)
get_bravais_lattice() (ase.cell.Cell method)
(ase.geometry.Cell method)
get_bz_k_points() (ase.calculators.interface.DFTCalculator method)
get_calculator() (ase.Atoms method)
get_cell() (ase.Atoms method)
get_cell_lengths_and_angles() (ase.Atoms method)
get_celldisp() (ase.Atoms method)
get_center_of_mass() (ase.Atoms method)
get_centers() (ase.dft.wannier.Wannier method)
get_charges() (ase.Atoms method)
get_chemical_formula() (ase.Atoms method)
get_chemical_symbols() (ase.Atoms method)
get_connectivity_matrix() (ase.neighborlist.NeighborList method)
(in module ase.neighborlist)
get_deviation_from_optimal_cell_shape() (in module ase.build)
get_dihedral() (ase.Atoms method)
get_dihedral_value() (ase.geometry.analysis.Analysis method)
get_dihedrals() (ase.geometry.analysis.Analysis method)
get_dipole_moment() (ase.Atoms method)
get_distance() (ase.Atoms method)
get_distance_indices() (in module ase.neighborlist)
get_distance_matrix() (in module ase.neighborlist)
get_distances() (ase.Atoms method)
(in module ase.geometry)
get_distribution_moment() (in module ase.dft)
get_dos() (ase.dft.dos.DOS method)
get_duplicate_atoms() (in module ase.geometry)
get_effective_potential() (ase.calculators.interface.DFTCalculator method)
get_eigenvalues() (ase.calculators.interface.DFTCalculator method)
(ase.calculators.test.FreeElectrons method)
get_energies() (ase.dft.dos.DOS method)
(ase.vibrations.Vibrations method)
get_enthalpy() (ase.thermochemistry.IdealGasThermo method)
get_entropy() (ase.thermochemistry.CrystalThermo method)
(ase.thermochemistry.HarmonicThermo method)
(ase.thermochemistry.HinderedThermo method)
(ase.thermochemistry.IdealGasThermo method)
get_fermi_level() (ase.calculators.interface.DFTCalculator method)
(ase.calculators.test.FreeElectrons method)
get_fit() (ase.neb.NEBTools method)
get_fmax() (ase.neb.NEBTools method)
get_force_constant() (ase.phonons.Phonons method)
get_forces() (ase.Atoms method)
(ase.calculators.interface.Calculator method)
get_frequencies() (ase.vibrations.Vibrations method)
get_function() (ase.dft.wannier.Wannier method)
get_functional_value() (ase.dft.wannier.Wannier method)
get_gibbs_energy() (ase.thermochemistry.IdealGasThermo method)
get_hamiltonian() (ase.dft.wannier.Wannier method)
get_hamiltonian_kpoint() (ase.dft.wannier.Wannier method)
get_helmholtz_energy() (ase.thermochemistry.CrystalThermo method)
(ase.thermochemistry.HarmonicThermo method)
(ase.thermochemistry.HinderedThermo method)
get_hopping() (ase.dft.wannier.Wannier method)
get_ibz_k_points() (ase.calculators.interface.DFTCalculator method)
(ase.calculators.test.FreeElectrons method)
get_initial_charges() (ase.Atoms method)
get_initial_magnetic_moments() (ase.Atoms method)
get_internal_energy() (ase.thermochemistry.CrystalThermo method)
(ase.thermochemistry.HarmonicThermo method)
(ase.thermochemistry.HinderedThermo method)
get_k_point_weights() (ase.calculators.interface.DFTCalculator method)
get_kinetic_energy() (ase.Atoms method)
get_labels() (ase.dft.band_structure.BandStructure method)
get_layers() (in module ase.geometry)
get_linear_kpoint_axis() (ase.dft.kpoints.BandPath method)
get_magnetic_moment() (ase.Atoms method)
(ase.calculators.interface.DFTCalculator method)
get_magnetic_moments() (ase.Atoms method)
(ase.calculators.calculator.Calculator method)
get_masses() (ase.Atoms method)
get_mode() (ase.vibrations.Vibrations method)
get_momenta() (ase.Atoms method)
get_moments_of_inertia() (ase.Atoms method)
get_monkhorst_pack_size_and_offset() (in module ase.dft.kpoints)
get_neighbors() (ase.neighborlist.NeighborList method)
(ase.neighborlist.NewPrimitiveNeighborList method)
(ase.neighborlist.PrimitiveNeighborList method)
get_number_of_atoms() (ase.Atoms method)
get_number_of_bands() (ase.calculators.interface.DFTCalculator method)
get_number_of_grid_points() (ase.calculators.interface.DFTCalculator method)
get_number_of_spins() (ase.calculators.interface.DFTCalculator method)
(ase.calculators.test.FreeElectrons method)
get_occupation_numbers() (ase.calculators.interface.DFTCalculator method)
get_pbc() (ase.Atoms method)
get_pdos() (ase.dft.wannier.Wannier method)
get_positions() (ase.Atoms method)
get_potential_energies() (ase.Atoms method)
get_potential_energy() (ase.Atoms method)
(ase.calculators.interface.Calculator method)
get_pseudo_density() (ase.calculators.interface.DFTCalculator method)
get_pseudo_wave_function() (ase.calculators.interface.DFTCalculator method)
get_radii() (ase.dft.wannier.Wannier method)
get_rdf() (ase.geometry.analysis.Analysis method)
get_reciprocal_cell() (ase.Atoms method)
get_scaled_positions() (ase.Atoms method)
get_spacegroup() (in module ase.spacegroup)
get_special_points() (ase.lattice.BravaisLattice method)
(in module ase.dft.kpoints)
get_special_points_array() (ase.lattice.BravaisLattice method)
get_spectrum() (ase.vibrations.Infrared method)
get_spin_polarized() (ase.calculators.interface.DFTCalculator method)
get_stress() (ase.Atoms method)
(ase.calculators.interface.Calculator method)
get_stresses() (ase.Atoms method)
get_tag() (ase.io.ulm.Reader method)
get_tags() (ase.Atoms method)
get_temperature() (ase.Atoms method)
get_total_energy() (ase.Atoms method)
get_values() (ase.geometry.analysis.Analysis method)
get_velocities() (ase.Atoms method)
get_volume() (ase.Atoms method)
get_waasmaier() (ase.utils.xrdebye.XrDebye method)
get_wannier_localization_matrix() (ase.calculators.interface.DFTCalculator method)
get_xc_functional() (ase.calculators.interface.DFTCalculator method)
get_zero_point_energy() (ase.thermochemistry.HinderedThermo method)
GPMin (class in ase.optimize)
graphene_nanoribbon() (in module ase.build)
Grimme
gui
H
HarmonicThermo (class in ase.thermochemistry)
has() (ase.Atoms method)
hcp0001() (in module ase.build)
hcp0001_root() (in module ase.build)
hcp10m10() (in module ase.build)
HinderedThermo (class in ase.thermochemistry)
I
IdealGasThermo (class in ase.thermochemistry)
idpp_interpolate() (ase.neb.NEB method)
images (ase.geometry.analysis.Analysis attribute)
implemented_properties (ase.calculators.calculator.Calculator attribute)
(ase.calculators.test.FreeElectrons attribute)
Infrared (class in ase.vibrations)
initial_wannier() (ase.calculators.interface.DFTCalculator method)
initialize() (ase.dft.wannier.Wannier method)
initialize_density() (ase.calculators.fleur.FLEUR method)
interpolate() (ase.dft.kpoints.BandPath method)
(ase.neb.NEB method)
,
[1]
InvalidULMFileError
iread() (in module ase.io)
is_bundle() (ase.io.bundletrajectory.BundleTrajectory static method)
is_empty_bundle() (ase.io.bundletrajectory.BundleTrajectory static method)
is_orthorhombic() (in module ase.geometry)
iterdisplace() (ase.vibrations.Vibrations method)
iterimages() (ase.vibrations.Vibrations method)
J
Jacapo (class in ase.calculators.jacapo)
K
key_value_pairs (ase.db.row.AtomsRow attribute)
keys() (ase.io.ulm.Reader method)
L
labels_from_kpts() (in module ase.dft.kpoints)
LAMMPS (class in ase.calculators.LAMMPSrun)
(class in ase.calculators.lammpsrun)
LAMMPSlib (class in ase.calculators.lammpslib)
Langevin (class in ase.md.langevin)
LBFGS (class in ase.optimize)
LBFGSLineSearch (class in ase.optimize)
lengths() (ase.cell.Cell method)
(ase.geometry.Cell method)
LennardJones (class in ase.calculators.lj)
linear_tetrahedron_integration() (in module ase.dft.dos)
linescan() (ase.dft.stm.STM method)
LJInteractions (class in ase.calculators.qmmm)
load() (ase.calculators.checkpoint.Checkpoint method)
localize() (ase.dft.wannier.Wannier method)
log() (ase.io.bundletrajectory.BundleTrajectory method)
(ase.visualize.fieldplotter.FieldPlotter method)
(ase.visualize.primiplotter.PrimiPlotter method)
LoggingCalculator (class in ase.calculators.loggingcalc)
M
make_supercell() (in module ase.build)
mass (ase.db.row.AtomsRow attribute)
max_spread() (ase.dft.wannier.Wannier method)
MaxwellBoltzmannDistribution() (in module ase.md.velocitydistribution)
MDLogger (class in ase.md)
MDMin (class in ase.optimize)
metadata (ase.db.core.Database attribute)
mic() (in module ase.neighborlist)
minimize_rotation_and_translation() (in module ase.build)
minimize_tilt() (in module ase.build)
minkowski_reduce() (ase.cell.Cell method)
(ase.geometry.Cell method)
(in module ase.geometry)
MinModeAtoms (class in ase.dimer)
MinModeTranslate (class in ase.dimer)
molecule() (in module ase.build)
monkhorst_pack() (in module ase.dft.kpoints)
monkhorst_pack_interpolate() (in module ase.dft.kpoints)
MOPAC (class in ase.calculators.mopac)
MorsePotential (class in ase.calculators.morse)
mx2() (in module ase.build)
N
nanotube() (in module ase.build)
natoms (ase.db.row.AtomsRow attribute)
natural_cutoffs() (in module ase.neighborlist)
NEB (class in ase.neb)
NEBTools (class in ase.neb)
neighbor_list() (in module ase.neighborlist)
NeighborList (class in ase.neighborlist)
new() (ase.cell.Cell class method)
(ase.geometry.Cell class method)
new_array() (ase.Atoms method)
NewPrimitiveNeighborList (class in ase.neighborlist)
NGLDisplay (class in ase.visualize.ngl)
niggli_reduce() (ase.cell.Cell method)
(ase.geometry.Cell method)
(in module ase.build)
nImages (ase.geometry.analysis.Analysis attribute)
nl (ase.geometry.analysis.Analysis attribute)
nneighbors (ase.neighborlist.NeighborList attribute)
npbcneighbors (ase.neighborlist.NeighborList attribute)
NPT (class in ase.md.npt)
NPTBerendsen (class in ase.md.nptberendsen)
number_of_lattice_vectors (ase.Atoms attribute)
numbers (ase.Atoms attribute)
nupdates (ase.neighborlist.NeighborList attribute)
NVTBerendsen (class in ase.md.nvtberendsen)
NWChem (class in ase.calculators.nwchem)
O
OFPComparator (class in ase.ga.ofp_comparator)
oldbandpath() (ase.cell.Cell method)
(ase.geometry.Cell method)
open() (in module ase.io.ulm)
opencew() (in module ase.utils)
OpenMX (class in ase.calculators.openmx)
OPENMX_DFT_DATA_PATH
orthorhombic (ase.cell.Cell attribute)
(ase.geometry.Cell attribute)
orthorhombic() (in module ase.geometry)
P
parallel_function() (in module ase.parallel)
parallel_generator() (in module ase.parallel)
paropen() (in module ase.parallel)
parprint() (in module ase.parallel)
parse_path_string() (in module ase.dft.kpoints)
PATH
,
[1]
,
[2]
,
[3]
,
[4]
,
[5]
,
[6]
pbc (ase.Atoms attribute)
PermuStrainMutation (class in ase.ga.bulk_mutations)
PhaseDiagram (class in ase.phasediagram)
phonon_harmonics() (in module ase.md.velocitydistribution)
PhononHarmonics() (in module ase.md.velocitydistribution)
Phonons (class in ase.phonons)
pip
plot() (ase.dft.band_structure.BandStructure method)
(ase.dft.kpoints.BandPath method)
(ase.eos.EquationOfState method)
(ase.phasediagram.PhaseDiagram method)
(ase.visualize.fieldplotter.FieldPlotter method)
(ase.visualize.primiplotter.PrimiPlotter method)
(in module ase.visualize.mlab)
plot_band() (ase.neb.NEBTools method)
plot_bz() (ase.lattice.BravaisLattice method)
plot_pattern() (ase.utils.xrdebye.XrDebye method)
plural() (in module ase.utils)
pointcurrent() (ase.dft.stm.STM method)
pop() (ase.Atoms method)
positions (ase.Atoms attribute)
post_write_attach() (ase.io.bundletrajectory.BundleTrajectory method)
Pourbaix (class in ase.phasediagram)
pre_write_attach() (ase.io.bundletrajectory.BundleTrajectory method)
PrimiPlotter (class in ase.visualize.primiplotter)
primitive_neighbor_list() (in module ase.neighborlist)
PrimitiveNeighborList (class in ase.neighborlist)
PYTHONPATH
,
[1]
,
[2]
PYTHONSTARTUP
Q
QuasiNewton (class in ase.optimize)
R
rank (ase.cell.Cell attribute)
(ase.geometry.Cell attribute)
rattle() (ase.Atoms method)
RattleRotationalMutation (class in ase.ga.bulk_mutations)
read() (ase.calculators.calculator.Calculator method)
(ase.dft.band_structure.BandStructure class method)
(ase.dft.kpoints.BandPath class method)
(ase.phonons.Phonons method)
(in module ase.io)
read_born_charges() (ase.phonons.Phonons method)
read_cube_data() (in module ase.io)
read_extra_data() (ase.io.bundletrajectory.BundleTrajectory method)
read_json() (ase.calculators.vasp.Vasp2 method)
read_results() (ase.calculators.calculator.FileIOCalculator method)
Reader (class in ase.io.ulm)
reciprocal() (ase.cell.Cell method)
(ase.geometry.Cell method)
reduce() (ase.formula.Formula method)
reference_states (in module ase.data)
relax() (ase.calculators.fleur.FLEUR method)
repeat() (ase.Atoms method)
reserve() (ase.db.core.Database method)
reset() (ase.calculators.calculator.Calculator method)
root_surface() (in module ase.build)
root_surface_analysis() (in module ase.build)
rotate() (ase.Atoms method)
(in module ase.build)
rotate_dihedral() (ase.Atoms method)
RotationalMutation (class in ase.ga.bulk_mutations)
run() (ase.vibrations.Vibrations method)
S
s22 (in module ase.collections)
save() (ase.calculators.checkpoint.Checkpoint method)
(ase.dft.wannier.Wannier method)
scaled_positions() (ase.cell.Cell method)
(ase.geometry.Cell method)
scan() (ase.dft.stm.STM method)
scan2() (ase.dft.stm.STM method)
SciPyFminBFGS (class in ase.optimize.sciopt)
SciPyFminCG (class in ase.optimize.sciopt)
select() (ase.db.core.Database method)
select_data() (ase.io.bundletrajectory.BundleTrajectory method)
set() (ase.calculators.calculator.Calculator method)
(in module ase.calculators)
set_angle() (ase.Atoms method)
set_array() (ase.Atoms method)
set_atomic_numbers() (ase.Atoms method)
set_background() (ase.visualize.fieldplotter.FieldPlotter method)
set_background_color() (ase.visualize.fieldplotter.FieldPlotter method)
set_black_white_colors() (ase.visualize.fieldplotter.FieldPlotter method)
set_calculator() (ase.Atoms method)
set_cell() (ase.Atoms method)
set_celldisp() (ase.Atoms method)
set_chemical_symbols() (ase.Atoms method)
set_color_function() (ase.visualize.fieldplotter.FieldPlotter method)
(ase.visualize.primiplotter.PrimiPlotter method)
set_colors() (ase.visualize.fieldplotter.FieldPlotter method)
(ase.visualize.primiplotter.PrimiPlotter method)
set_constraint() (ase.Atoms method)
set_damping() (ase.utils.xrdebye.XrDebye method)
set_data_range() (ase.visualize.fieldplotter.FieldPlotter method)
set_dihedral() (ase.Atoms method)
set_dimensions() (ase.visualize.fieldplotter.FieldPlotter method)
(ase.visualize.primiplotter.PrimiPlotter method)
set_distance() (ase.Atoms method)
set_extra_data() (ase.io.bundletrajectory.BundleTrajectory method)
set_initial_charges() (ase.Atoms method)
set_initial_magnetic_moments() (ase.Atoms method)
set_invisibility_function() (ase.visualize.fieldplotter.FieldPlotter method)
(ase.visualize.primiplotter.PrimiPlotter method)
set_invisible() (ase.visualize.fieldplotter.FieldPlotter method)
(ase.visualize.primiplotter.PrimiPlotter method)
set_label() (ase.calculators.calculator.Calculator method)
set_log() (ase.visualize.fieldplotter.FieldPlotter method)
(ase.visualize.primiplotter.PrimiPlotter method)
set_masses() (ase.Atoms method)
set_momenta() (ase.Atoms method)
set_output() (ase.visualize.fieldplotter.FieldPlotter method)
(ase.visualize.primiplotter.PrimiPlotter method)
set_pbc() (ase.Atoms method)
set_plot_plane() (ase.visualize.fieldplotter.FieldPlotter method)
set_positions() (ase.Atoms method)
set_radii() (ase.visualize.fieldplotter.FieldPlotter method)
(ase.visualize.primiplotter.PrimiPlotter method)
set_red_yellow_colors() (ase.visualize.fieldplotter.FieldPlotter method)
set_rotation() (ase.visualize.fieldplotter.FieldPlotter method)
(ase.visualize.primiplotter.PrimiPlotter method)
set_scaled_positions() (ase.Atoms method)
set_tags() (ase.Atoms method)
set_velocities() (ase.Atoms method)
seterr() (in module ase.utils)
SIESTA_COMMAND
SIESTA_PP_PATH
SimpleQMMM (class in ase.calculators.qmmm)
smax (ase.db.row.AtomsRow attribute)
SocketClient (class in ase.calculators.socketio)
SocketIOCalculator (class in ase.calculators.socketio)
SocketServer (class in ase.calculators.socketio)
SoftMutation (class in ase.ga.bulk_mutations)
solvated() (in module ase.phasediagram)
sort() (in module ase.build)
Spacegroup (class in ase.spacegroup)
special_path (ase.lattice.BravaisLattice attribute)
special_paths (in module ase.dft.kpoints)
special_point_names (ase.lattice.BravaisLattice attribute)
special_points (in module ase.dft.kpoints)
split() (ase.vibrations.Vibrations method)
stack() (in module ase.build)
StartGenerator (class in ase.ga.bulk_startgenerator)
Stationary() (in module ase.md.velocitydistribution)
STM (class in ase.dft.stm)
stoichiometry() (ase.formula.Formula method)
StrainFilter (class in ase.constraints)
StrainMutation (class in ase.ga.bulk_mutations)
sts() (ase.dft.stm.STM method)
summary() (ase.vibrations.Infrared method)
(ase.vibrations.Vibrations method)
surface() (in module ase.build)
symbols (ase.Atoms attribute)
(ase.db.row.AtomsRow attribute)
Symbols (class in ase.symbols)
symmetrize() (ase.phonons.Phonons method)
SymmetryEquivalenceCheck (class in ase.utils.structure_comparator)
sync() (ase.io.ulm.Writer method)
T
test
testase
Timer (class in ase.utils.timing)
timer (class in ase.utils.timing)
TIP3P (class in ase.calculators.tip3p)
TIP4P (class in ase.calculators.tip4p)
toatoms() (ase.db.row.AtomsRow method)
tocell() (ase.lattice.BravaisLattice method)
Trajectory() (in module ase.io)
TrajectoryReader (class in ase.io.trajectory)
TrajectoryWriter (class in ase.io.trajectory)
transform() (ase.dft.kpoints.BandPath method)
translate() (ase.Atoms method)
(ase.dft.wannier.Wannier method)
translate_all_to_cell() (ase.dft.wannier.Wannier method)
translate_to_cell() (ase.dft.wannier.Wannier method)
TransportCalculator (class in ase.transport)
type_description() (ase.lattice.BravaisLattice class method)
U
unique_angles (ase.geometry.analysis.Analysis attribute)
unique_bonds (ase.geometry.analysis.Analysis attribute)
unique_dihedrals (ase.geometry.analysis.Analysis attribute)
UnitCellFilter (class in ase.constraints)
update() (ase.db.core.Database method)
(ase.neighborlist.NeighborList method)
(ase.neighborlist.NewPrimitiveNeighborList method)
(ase.neighborlist.PrimitiveNeighborList method)
(ase.visualize.fieldplotter.FieldPlotter method)
(ase.visualize.primiplotter.PrimiPlotter method)
V
variant (ase.lattice.BravaisLattice attribute)
vars() (ase.lattice.BravaisLattice method)
Vasp (class in ase.calculators.vasp)
Vasp2 (class in ase.calculators.vasp.vasp2)
VASP_COMMAND
,
[1]
VASP_PP_PATH
,
[1]
VASP_SCRIPT
,
[1]
,
[2]
vdw_radii (in module ase.data)
VelocityVerlet (class in ase.md.verlet)
Vibrations (class in ase.vibrations)
view() (in module ase.visualize)
view_ngl() (in module ase.visualize.ngl)
volume (ase.cell.Cell attribute)
(ase.db.row.AtomsRow attribute)
(ase.geometry.Cell attribute)
W
Wannier (class in ase.dft.wannier)
workdir() (in module ase.utils)
wrap() (ase.Atoms method)
wrap_positions() (in module ase.geometry)
write() (ase.Atoms method)
(ase.db.core.Database method)
(ase.dft.band_structure.BandStructure method)
(ase.dft.kpoints.BandPath method)
(ase.dft.stm.STM method)
(ase.io.bundletrajectory.BundleTrajectory method)
(ase.io.trajectory.TrajectoryWriter method)
(ase.io.ulm.Writer method)
(in module ase.io)
write_cube() (ase.dft.wannier.Wannier method)
write_dos() (ase.vibrations.Vibrations method)
write_inp() (ase.calculators.fleur.FLEUR method)
write_input() (ase.calculators.calculator.FileIOCalculator method)
write_jmol() (ase.vibrations.Vibrations method)
write_json() (ase.calculators.vasp.Vasp2 method)
write_mode() (ase.vibrations.Vibrations method)
write_modes() (ase.phonons.Phonons method)
write_pattern() (ase.utils.xrdebye.XrDebye method)
write_spectra() (ase.vibrations.Infrared method)
Writer (class in ase.io.ulm)
wulff_construction() (in module ase.cluster)
X
XrDebye (class in ase.utils.xrdebye)
Z
ZeroRotation() (in module ase.md.velocitydistribution)
Documentation
v: 3.18.0
Versions
3.19.0b1 (development)
3.18.0 (latest stable)