Volumetric data files

Read/write

WannierIO.read_xsf — Method

read_xsf(filename)

Read xsf file.

Return

primvec: 3 * 3, Å, each column is a primitive lattice vector
convvec: 3 * 3, Å, each column is a conventional lattice vector
atoms: n_atoms String, atomic symbols or numbers
atom_positions: length-n_atoms vector, Å, cartesian coordinates
origin: 3, Å, origin of the grid
span_vectors: 3 * 3, Å, each column is a spanning vector
X: nx, fractional coordinate of grid points along the first spanning vector
Y: ny, fractional coordinate of grid points along the second spanning vector
Z: nz, fractional coordinate of grid points along the third spanning vector
W: nx * ny * nz, volumetric data

Note

Only support reading 1 datagrid in BLOCK_DATAGRID_3D.

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WannierIO.write_xsf — Method

write_xsf(filename, lattice, atom_positions, atom_numbers)
write_xsf(
    filename,
    lattice,
    atom_positions,
    atom_numbers,
    origin
)
write_xsf(
    filename,
    lattice,
    atom_positions,
    atom_numbers,
    origin,
    span_vectors
)
write_xsf(
    filename,
    lattice,
    atom_positions,
    atom_numbers,
    origin,
    span_vectors,
    W
)

Write xsf file.

Arguments

lattice: 3 * 3, Å, each column is a lattice vector
atom_positions: length-n_atoms vector, fractional coordinates
atom_numbers: n_atoms, atomic numbers
origin: 3, Å, origin of the grid
span_vectors: 3 * 3, Å, each column is a spanning vector
W: nx * ny * nz, volumetric data

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WannierIO.read_bxsf — Method

read_bxsf(filename)

Read bxsf file.

Return

fermi_energy: Fermi energy in eV
origin: 3, Å⁻¹, origin of the grid
span_vectors: 3 * 3, Å⁻¹, each column is a spanning vector
X: nx, fractional coordinate of grid points along the first spanning vector
Y: ny, fractional coordinate of grid points along the second spanning vector
Z: nz, fractional coordinate of grid points along the third spanning vector
E: n_bands * nx * ny * nz, eigenvalues at each grid point

source

WannierIO.write_bxsf — Method

write_bxsf(filename, fermi_energy, origin, span_vectors, E)

Write bxsf file.

Arguments

fermi_energy: Fermi energy in eV
origin: 3, Å⁻¹, origin of the grid
span_vectors: 3 * 3, Å⁻¹, each column is a spanning vector
E: n_bands * nx * ny * nz, eigenvalues at each grid point

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WannierIO.read_cube — Method

read_cube(filename)

Read cube file.

Note

By default, cube use Bohr unit, here all returns are in Cartesian coordinates, Å unit.

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WannierIO.write_cube — Method

write_cube(
    filename,
    atom_positions,
    atom_numbers,
    origin,
    voxel_vectors,
    W
)

Write cube file.

Arguments

atom_positions: 3 * n_atoms, Å, cartesian coordinates
atom_numbers: n_atoms, atomic numbers
origin: 3, Å, origin of the grid
voxel_vectors: 3 * 3, Å, each column is a voxel vector
W: nx * ny * nz, volumetric data

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