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Added parsing of dielectric constant to ph calculator #60

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Added parsing of dielectric constant to ph calculator #60

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6 changes: 5 additions & 1 deletion ase/io/espresso/_ph.py
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Original file line number Diff line number Diff line change
Expand Up @@ -111,17 +111,21 @@ def read_ph_out(fd, *args, **kwargs):

job_done = False
walltime = None
epsilon = None

for line in flines:
for i, line in enumerate(flines):
if 'JOB DONE' in line:
job_done = True
if line.strip().startswith('PHONON'):
time_str = line.split()[-2]
walltime = time_to_float(time_str)
if 'Dielectric constant in cartesian axis' in line:
epsilon = np.array([x.split()[1:4] for x in flines[i + 2: i + 5]], dtype=float)

calc = EspressoPh(atoms=structure)
calc.results['job done'] = job_done
calc.results['walltime'] = walltime
calc.results['dielectric tensor'] = epsilon

structure.calc = calc

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