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"""Read Wannier90 wout format."""
from typing import IO, Any, Dict
import numpy as np
from ase import Atoms
def read_wout_all(fileobj: IO[str]) -> Dict[str, Any]:
"""Read atoms, wannier function centers and spreads."""
lines = fileobj.readlines()
for n, line in enumerate(lines):
if line.strip().lower().startswith('lattice vectors (ang)'):
break
else:
raise ValueError('Could not fine lattice vectors')
cell = [[float(x) for x in line.split()[-3:]]
for line in lines[n + 1:n + 4]]
for n, line in enumerate(lines):
if 'cartesian coordinate (ang)' in line.lower():
break
else:
raise ValueError('Could not find coordinates')
positions = []
symbols = []
n += 2
while True:
words = lines[n].split()
if len(words) == 1:
break
positions.append([float(x) for x in words[-4:-1]])
symbols.append(words[1])
n += 1
atoms = Atoms(symbols, positions, cell=cell, pbc=True)
n = len(lines) - 1
while n > 0:
if lines[n].strip().lower().startswith('final state'):
break
n -= 1
else:
return {'atoms': atoms,
'centers': np.zeros((0, 3)),
'spreads': np.zeros((0,))}
n += 1
centers = []
spreads = []
while True:
line = lines[n].strip()
if line.startswith('WF'):
centers.append([float(x)
for x in
line.split('(')[1].split(')')[0].split(',')])
spreads.append(float(line.split()[-1]))
n += 1
else:
break
return {'atoms': atoms,
'centers': np.array(centers),
'spreads': np.array(spreads)}
def read_wout(fileobj: IO[str],
include_wannier_function_centers: bool = True) -> Atoms:
"""Read atoms and wannier function centers (as symbol X)."""
dct = read_wout_all(fileobj)
atoms = dct['atoms']
if include_wannier_function_centers:
centers = dct['centers']
atoms += Atoms(f'X{len(centers)}', centers)
return atoms
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