jarvis.core.kpoints

Module for k-points used n various calculations.

Module Contents

Classes

Kpoints3D	Handle k-points python object.
HighSymmetryKpoint3DFactory	High-symmetry k-points for different crystal-systems.

Functions

generate_kgrid([grid])	Generate k-mesh of size grid.
generate_kpath([kpath, num_k])	Generate k-path with distance num_k k-points between them.

jarvis.core.kpoints.generate_kgrid(grid=[5, 5, 5])

Generate k-mesh of size grid.

jarvis.core.kpoints.generate_kpath(kpath=[[0, 0, 0], [0, 0.5, 0.5]], num_k=5)

Generate k-path with distance num_k k-points between them.

class jarvis.core.kpoints.Kpoints3D(kpoints=[[1, 1, 1]], labels=[], kpoints_weights=[], kpoint_mode='automatic', header='Gamma')

Bases: object

Handle k-points python object.

property kpts

Return k-points arrays.

property labels

Return k-points labels, used for high BZ points.

automatic_length_mesh(lattice_mat=[], length=20, header='Gamma')

Length based automatic k-points.

kpoints_per_atom(atoms=None, kppa=1000)

Return Kpoints object for kpoints per atom for a cell.

write_file(filename='')

Write k-point object to a files.

to_dict()

Provide dictionary representation.

classmethod from_dict(d={})

Build class from a dictionary representation.

high_symm_path(atoms)

Get high symmetry k-points for given Atoms.

high_kpath(atoms)

Get high symmetry path as a dictionary.

interpolated_points(atoms, line_density=20, coords_are_cartesian=False)

Provide bandstructure k-points, controlled by the line_density.

kpath(atoms, line_density=20, weights=[], unique_kp_only=False, coords_are_cartesian=False)

Get k-path for bandstructure calculations.

__repr__(indent=4)

Representation for print statements.

class jarvis.core.kpoints.HighSymmetryKpoint3DFactory(kpoints=[], path=[], name=None)

Bases: object

High-symmetry k-points for different crystal-systems.

cubic()

Cubic HighSymmKPath, return: Dict.

fcc()

Fcc HighSymmKPath, return: Dict.

bcc()

Bcc HighSymmKPath, return: Dict.

to_dict()

Get dictionary representation.

tet()

Tetragonal HighSymmKPath, return: Dict.

bctet1(c, a)

BCT1 HighSymmKPath, return: Dict.

bctet2(c, a)

BCT2 HighSymmKPath, return: Dict.

orc()

Orthorhombic HighSymmKPath, return: Dict.

orcf1(a, b, c)

Orthorhombic f1 HighSymmKPath, return: Dict.

orcf2(a, b, c)

Orthorhombic f2 HighSymmKPath, return: Dict.

orcf3(a, b, c)

Orthorhombic f3 HighSymmKPath, return: Dict.

orci(a, b, c)

Orthorhombic I HighSymmKPath, return: Dict.

orcc(a, b, c)

Orthorhombic C HighSymmKPath, return: Dict.

hex()

Hexagonal HighSymmKPath, return: Dict.

rhl1(alpha)

Rhombohedral 1 HighSymmKPath, return: Dict.

rhl2(alpha)

Rhombohedral 2 HighSymmKPath, return: Dict.

mcl(b, c, beta)

Monoclinic 1 HighSymmKPath, return: Dict.

mclc1(a, b, c, alpha)

Monoclinic C1 HighSymmKPath, return: Dict.

mclc2(a, b, c, alpha)

Monoclinic C2 HighSymmKPath, return: Dict.

mclc3(a, b, c, alpha)

Monoclinic C3 HighSymmKPath, return: Dict.

mclc4(a, b, c, alpha)

Monoclinic C4 HighSymmKPath, return: Dict.

mclc5(a, b, c, alpha)

Monoclinic C5 HighSymmKPath, return: Dict.

tria()

Trigonal a HighSymmKPath, return: Dict.

trib()

Trigonal b HighSymmKPath, return: Dict.