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=[5, 5, 5])

Generate k-mesh of size grid.

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.

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

Generate k-mesh of size grid.

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

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')[source]

Bases: object

Handle k-points python object.

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

Length based automatic k-points.

property kpts(self)

Return k-points arrays.

kpoints_per_atom(self, atoms=None, kppa=1000)[source]

Return Kpoints object for kpoints per atom for a cell.

property labels(self)

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

write_file(self, filename='')[source]

Write k-point object to a files.

to_dict(self)[source]

Provide dictionary representation.

classmethod from_dict(self, d={})[source]

Build class from a dictionary representation.

high_symm_path(self, atoms)[source]

Get high symmetry k-points for given Atoms.

high_kpath(self, atoms)[source]

Get high symmetry path as a dictionary.

interpolated_points(self, atoms, line_density=20, coords_are_cartesian=False)[source]

Provide bandstructure k-points, controlled by the line_density.

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

Get k-path for bandstructure calculations.

__repr__(self, indent=4)[source]

Representation for print statements.

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

Bases: object

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

cubic(self)[source]

Cubic HighSymmKPath, return: Dict.

fcc(self)[source]

Fcc HighSymmKPath, return: Dict.

bcc(self)[source]

Bcc HighSymmKPath, return: Dict.

to_dict(self)[source]

Get dictionary representation.

tet(self)[source]

Tetragonal HighSymmKPath, return: Dict.

bctet1(self, c, a)[source]

BCT1 HighSymmKPath, return: Dict.

bctet2(self, c, a)[source]

BCT2 HighSymmKPath, return: Dict.

orc(self)[source]

Orthorhombic HighSymmKPath, return: Dict.

orcf1(self, a, b, c)[source]

Orthorhombic f1 HighSymmKPath, return: Dict.

orcf2(self, a, b, c)[source]

Orthorhombic f2 HighSymmKPath, return: Dict.

orcf3(self, a, b, c)[source]

Orthorhombic f3 HighSymmKPath, return: Dict.

orci(self, a, b, c)[source]

Orthorhombic I HighSymmKPath, return: Dict.

orcc(self, a, b, c)[source]

Orthorhombic C HighSymmKPath, return: Dict.

hex(self)[source]

Hexagonal HighSymmKPath, return: Dict.

rhl1(self, alpha)[source]

Rhombohedral 1 HighSymmKPath, return: Dict.

rhl2(self, alpha)[source]

Rhombohedral 2 HighSymmKPath, return: Dict.

mcl(self, b, c, beta)[source]

Monoclinic 1 HighSymmKPath, return: Dict.

mclc1(self, a, b, c, alpha)[source]

Monoclinic C1 HighSymmKPath, return: Dict.

mclc2(self, a, b, c, alpha)[source]

Monoclinic C2 HighSymmKPath, return: Dict.

mclc3(self, a, b, c, alpha)[source]

Monoclinic C3 HighSymmKPath, return: Dict.

mclc4(self, a, b, c, alpha)[source]

Monoclinic C4 HighSymmKPath, return: Dict.

mclc5(self, a, b, c, alpha)[source]

Monoclinic C5 HighSymmKPath, return: Dict.

tria(self)[source]

Trigonal a HighSymmKPath, return: Dict.

trib(self)[source]

Trigonal b HighSymmKPath, return: Dict.