wannier_ham¶

class edrixs.wannier_ham.HR(nwann, nrpt, irpt0, rpts, deg_rpt, hr)[source]¶

Class for post-process of the Wannier90 tight-binding (TB) Hamiltonian in real space.

Parameters:

nwann: int: Number of Wannier orbitals.
nrpt: int: Number of \(r\) points.
irpt0: int: Index of the point (0,0,0).
rpts: float array: The coordinates of \(r\) points.
deg_rpt: int array: Degenerancy of \(r\) points.
hr: complex array: Hamiltonian \(H(r)\) from Wannier90.

static copy_hr(other)[source]¶

Copy instance of HR.

Parameters:

other: HR object: A HR object to be copied.

Returns:

HR: HR object: Return a new HR object.

static from_file(fname='wannier90_hr.dat')[source]¶

Generate a TB Hamiltonian from Wannier90 output file “case_hr.dat”.

Parameters:

fname: str: The file that contains the Wannier90 output file: “case_hr.dat”.

Returns:

HR: HR object: A HR object.

get_hr(ispin)[source]¶

Return the Hamiltonian of \(H(r)\).

Parameters:

ispin: logical: Whether to include spin degree of freedom or not (default: False)

Returns:

hr: 3d complex array: The Hamiltonian \(H(r)\).

get_hr0(ispin=False)[source]¶

Return the on-site term \(H(r=0)\).

Parameters:

ispin: logical: Whether to include spin degree of freedom or not (default: False).

Returns:

hr: 2d complex array: The on-site Hamiltonian.

class edrixs.wannier_ham.KVec(kpt_type='uni', kbase=None, nkpt=None, kvec=None)[source]¶

Define \(k\) points in BZ, high symmetry line or uniform grid.

Parameters:

kpt_type: str: The type of \(k\) points, ‘uni’ or ‘sym’.
kbase: :math:`3 times 3` float array: The basis vectors of the primitive reciprocal space.
nkpt: int: Number of \(k\) points.
kvec: float array: The \(k\) points.

kvec_from_file(fname)[source]¶

Read \(k\) points from file.

Parameters:

fname: str: File name.

set_base(kbase)[source]¶

Set the basis of the primitive reciprocal.

Parameters:

kbase: :math:`3 times 3` float array: The basis with respect to the global axis.

class edrixs.wannier_ham.SymKVec(kbase=None, hsymkpt=None, klen=None)[source]¶

Class for defining \(k\) points in high symmetry line, derived from KVec.

Parameters:

kbase: :math:`3 times 3` float array: Basis of the primitive reciprocal lattice.
hsymkpt: float array: Starting and end \(k\) points along high symmetry lines.
klen: float array: Length of segments of \(k\) points line.

from_hsymkpt(nkpt_per_path=20)[source]¶

Given starting and end \(k\) points of each segment, and the number of points per each segment, return the high symmetry \(k\) points.

Parameters:

nkpt_per_path: int: Number of \(k\) points per each segment.

from_hsymkpt_uni(step)[source]¶

Given a step, return high symmetry \(k\) points.

Parameters:

step: float: Step size.

get_klen()[source]¶: Return length of \(k\) points segments.

class edrixs.wannier_ham.UniKVec(grid=None)[source]¶

Class for defining uniform \(k\) points grid, derived from KVec.

Parameters:

grid: 3-elements tuple: Three numbers defining a uniform grid, for example: \(11 \times 11 \times 11\).

from_grid()[source]¶: Return uniform \(k\) points.