def read_from_wannier_dir(path,
prefix,
posfile='POSCAR',
nls=True,
groupby='spin'):
"""
read tight binding model from a wannier function directory.
:param path: path
:param prefix: prefix to the wannier files, often wannier90, or wannier90_up, or wannier90_dn for vasp.
"""
#tbmodel = Model.from_wannier_folder(
# folder=path, prefix=prefix)
#m = MyTB.from_tbmodel(tbmodel)
nbasis, data = parse_ham(fname=os.path.join(path, prefix + '_hr.dat'))
xcart, _, _ = parse_xyz(fname=os.path.join(path, prefix +
'_centres.xyz'))
atoms = read(os.path.join(path, posfile))
cell = atoms.get_cell()
xred = cell.scaled_positions(xcart)
if groupby == 'orbital':
norb = nbasis // 2
xtmp = np.copy(xred)
xred[:norb] = xtmp[::2]
xred[norb:] = xtmp[1::2]
for key, val in data.items():
dtmp = copy.deepcopy(val)
data[key][:norb, :norb] = dtmp[::2, ::2]
data[key][:norb, norb:] = dtmp[::2, 1::2]
data[key][norb:, :norb] = dtmp[1::2, ::2]
data[key][norb:, norb:] = dtmp[1::2, 1::2]
ind, positions = auto_assign_basis_name(xred, atoms)
m = MyTB(nbasis=nbasis, data=data, positions=xred)
nm = m.shift_position(positions)
nm.set_atoms(atoms)
return nm
def read_from_wannier_dir(path, prefix, posfile='POSCAR', nls=True):
"""
read tight binding model from a wannier function directory.
:param path: path
:param prefix: prefix to the wannier files, often wannier90, or wannier90_up, or wannier90_dn for vasp.
"""
#tbmodel = Model.from_wannier_folder(
# folder=path, prefix=prefix)
#m = MyTB.from_tbmodel(tbmodel)
nbasis, data = parse_ham(fname=os.path.join(path, prefix + '_hr.dat'))
xcart, _, _ = parse_xyz(fname=os.path.join(path, prefix +
'_centres.xyz'))
atoms = read(os.path.join(path, posfile))
cell = atoms.get_cell()
xred = cell.scaled_positions(xcart)
ind, positions = auto_assign_basis_name(xred, atoms)
m = MyTB(nbasis=nbasis, data=data, positions=xred)
nm = m.shift_position(positions)
nm.set_atoms(atoms)
return nm