def diagonalize(self, kpt, eigvals_only=True):
ham, olp = self.get(kpt)
if eigvals_only:
en = eigvalsh(ham, olp, lower=False)
return (en - self.chemp) * unit.get_conversion_factor('energy', 'hartree', self.unit['energy'])
else:
en, ev = eigh(ham, olp, lower=False)
return ((en - self.chemp) * unit.get_conversion_factor('energy', 'hartree', self.unit['energy']), ev)
def read_hwr(filepath):
file_hwr = Path(sys.argv[0]).parent / filepath
if not file_hwr.is_file():
print('Wrong path for HWR file')
print('Input path : {}'.format(file_hwr))
sys.exit(0)
with open(file_hwr, 'r') as fp:
lines = fp.readlines()
basis_count = int(lines[1].rsplit()[-1])
basisinfo_count = basis_count * basis_count + 1
neighbor_count = int((len(lines)-9)/basisinfo_count)
hopping = np.zeros(
[neighbor_count, basis_count, basis_count], dtype=np.complex
)
cell = np.zeros(
[neighbor_count, 3], dtype=np.int
)
degeneracy = np.zeros(
[neighbor_count], dtype=np.int
)
a1 = np.asarray(lines[4].rsplit(), dtype=float)
a2 = np.asarray(lines[5].rsplit(), dtype=float)
a3 = np.asarray(lines[6].rsplit(), dtype=float)
chemp = np.asarray(lines[8].rsplit()[2], dtype=float)
unitcell = np.array([a1, a2, a3]) * \
unit.get_conversion_factor('length', 'bohr', 'angstrom')
for n, line in enumerate(lines[9:]):
line = line.rsplit()
n = n // basisinfo_count
if line[0] == 'R':
cell[n, :] = np.asarray(line[2:5], dtype=int)
degeneracy[n] = np.asarray(line[-1], dtype=int)
else:
hopping[n, int(line[0])-1, int(line[1])-1] \
= float(line[2]) + 1j * float(line[3])
return hamiltonian.Wannier(hopping, cell, filename=file_hwr.resolve(), chemp=chemp)