Package schrodinger :: Package application :: Package matsci :: Package espresso :: Module utils :: Class HighSymmetryKPath

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Class HighSymmetryKPath

object --+
         |
        HighSymmetryKPath

Based on symmetry/bandstructure.py :: HighSymmKpath (MIT license)

This class looks for path along high symmetry lines in the Brillouin Zone. It is based on Setyawan, W., & Curtarolo, S. (2010). High-throughput electronic band structure calculations: Challenges and tools. Computational Materials Science, 49(2), 299-312. doi:10.1016/j.commatsci.2010.05.010

Instance Methods

[hide private]

__init__(self, struct)
Initialize kpath class.

dict

cubic(self)
Generate 'edge' k-points for the cubic lattice.

dict

fcc(self)
Generate 'edge' k-points for the FCC cubic lattice.

dict

bcc(self)
Generate 'edge' k-points for the BCC cubic lattice.

dict

tet(self)
Generate 'edge' k-points for the tetrahedral lattice.

dict

bctet1(self, c, a)
Generate 'edge' k-points for the tetrahedral lattice with I setting.

dict

bctet2(self, c, a)
Generate 'edge' k-points for the tetrahedral lattice with I setting.

dict

orc(self)
Generate 'edge' k-points for the orthorhombic lattice.

dict

orcf1(self, a, b, c)
Generate 'edge' k-points for the orthorhombic lattice with F setting.

dict

orcf2(self, a, b, c)
Generate 'edge' k-points for the orthorhombic lattice with F setting.

dict

orcf3(self, a, b, c)
Generate 'edge' k-points for the orthorhombic lattice with F setting.

dict

orci(self, a, b, c)
Generate 'edge' k-points for the orthorhombic lattice with I setting.

dict

orcc(self, a, b, c)
Generate 'edge' k-points for the orthorhombic lattice with C setting.

dict

hex(self)
Generate 'edge' k-points for the hexagonal lattice.

dict

rhl1(self, alpha)
Generate 'edge' k-points for the rhombohedral lattice with alpha < 90.

dict

rhl2(self, alpha)
Generate 'edge' k-points for the rhombohedral lattice with alpha > 90.

dict

mcl(self, b, c, beta)
Generate 'edge' k-points for the monoclinic lattice.

dict

mclc1(self, a, b, c, alpha)
Generate 'edge' k-points for the monoclinic lattice with C setting.

tria(self)

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, struct)
(Constructor)

Initialize kpath class. self.kpath will contain 'edge' points.

Parameters:

struct (structure.Structure) - Structure that has space group / unit cell data

Overrides: object.__init__

cubic(self)

Generate 'edge' k-points for the cubic lattice.

Returns: dict: keys: 'kpoints' is a dict with labels as keys and coordinates as values, 'path' is a list of labels from the 'kpoints' dict.

fcc(self)

Generate 'edge' k-points for the FCC cubic lattice.

Returns: dict: keys: 'kpoints' is a dict with labels as keys and coordinates as values, 'path' is a list of labels from the 'kpoints' dict.

bcc(self)

Generate 'edge' k-points for the BCC cubic lattice.

Returns: dict: keys: 'kpoints' is a dict with labels as keys and coordinates as values, 'path' is a list of labels from the 'kpoints' dict.

tet(self)

Generate 'edge' k-points for the tetrahedral lattice.

Returns: dict: keys: 'kpoints' is a dict with labels as keys and coordinates as values, 'path' is a list of labels from the 'kpoints' dict.

bctet1(self, c, a)

Generate 'edge' k-points for the tetrahedral lattice with I setting.

Parameters:

c (float) - C length
a (float) - A length

Returns: dict

keys: 'kpoints' is a dict with labels as keys and coordinates as values, 'path' is a list of labels from the 'kpoints' dict.

bctet2(self, c, a)

Generate 'edge' k-points for the tetrahedral lattice with I setting.

Parameters:

c (float) - C length
a (float) - A length

Returns: dict

keys: 'kpoints' is a dict with labels as keys and coordinates as values, 'path' is a list of labels from the 'kpoints' dict.

orc(self)

Generate 'edge' k-points for the orthorhombic lattice.

Returns: dict: keys: 'kpoints' is a dict with labels as keys and coordinates as values, 'path' is a list of labels from the 'kpoints' dict.

orcf1(self, a, b, c)

Generate 'edge' k-points for the orthorhombic lattice with F setting.

Parameters:

a (float) - A length
b (float) - B length
c (float) - C length

Returns: dict

keys: 'kpoints' is a dict with labels as keys and coordinates as values, 'path' is a list of labels from the 'kpoints' dict.

orcf2(self, a, b, c)

Generate 'edge' k-points for the orthorhombic lattice with F setting.

Parameters:

a (float) - A length
b (float) - B length
c (float) - C length

Returns: dict

keys: 'kpoints' is a dict with labels as keys and coordinates as values, 'path' is a list of labels from the 'kpoints' dict.

orcf3(self, a, b, c)

Generate 'edge' k-points for the orthorhombic lattice with F setting.

Parameters:

a (float) - A length
b (float) - B length
c (float) - C length

Returns: dict

keys: 'kpoints' is a dict with labels as keys and coordinates as values, 'path' is a list of labels from the 'kpoints' dict.

orci(self, a, b, c)

Generate 'edge' k-points for the orthorhombic lattice with I setting.

Parameters:

a (float) - A length
b (float) - B length
c (float) - C length

Returns: dict

keys: 'kpoints' is a dict with labels as keys and coordinates as values, 'path' is a list of labels from the 'kpoints' dict.

orcc(self, a, b, c)

Generate 'edge' k-points for the orthorhombic lattice with C setting.

Parameters:

a (float) - A length
b (float) - B length
c (float) - C length

Returns: dict

keys: 'kpoints' is a dict with labels as keys and coordinates as values, 'path' is a list of labels from the 'kpoints' dict.

hex(self)

Generate 'edge' k-points for the hexagonal lattice.

Returns: dict: keys: 'kpoints' is a dict with labels as keys and coordinates as values, 'path' - a list of labels from the 'kpoints'.

rhl1(self, alpha)

Generate 'edge' k-points for the rhombohedral lattice with alpha < 90.

Parameters:

alpha (float) - Alpha cell angle in radians

Returns: dict

keys: 'kpoints' is a dict with labels as keys and coordinates as values, 'path' is a list of labels from the 'kpoints' dict.

rhl2(self, alpha)

Generate 'edge' k-points for the rhombohedral lattice with alpha > 90.

Parameters:

alpha (float) - Alpha cell angle in radians

Returns: dict

keys: 'kpoints' is a dict with labels as keys and coordinates as values, 'path' is a list of labels from the 'kpoints' dict.

mcl(self, b, c, beta)

Generate 'edge' k-points for the monoclinic lattice.

Parameters:

b (float) - B length
c (float) - C length
beta (float) - Beta cell angle in radians

Returns: dict

keys: 'kpoints' is a dict with labels as keys and coordinates as values, 'path' is a list of labels from the 'kpoints' dict.

mclc1(self, a, b, c, alpha)

Generate 'edge' k-points for the monoclinic lattice with C setting.

Parameters:

a (float) - A length
b (float) - B length
c (float) - C length
alpha (float) - Alpha cell angle in radians

Returns: dict

keys: 'kpoints' is a dict with labels as keys and coordinates as values, 'path' is a list of labels from the 'kpoints' dict.

Class HighSymmetryKPath

__init__(self, struct) (Constructor)

cubic(self)

fcc(self)

bcc(self)

tet(self)

bctet1(self, c, a)

bctet2(self, c, a)

orc(self)

orcf1(self, a, b, c)

orcf2(self, a, b, c)

orcf3(self, a, b, c)

orci(self, a, b, c)

orcc(self, a, b, c)

hex(self)

rhl1(self, alpha)

rhl2(self, alpha)

mcl(self, b, c, beta)

mclc1(self, a, b, c, alpha)

init(self, struct)
(Constructor)