def _wavefunction_pawpy(bs, ibands, planewave_cutoff, ikpoints,
**pawpy_kwargs):
from amset.wavefunction.pawpyseed import (
get_converged_encut,
get_wavefunction,
get_wavefunction_coefficients,
)
wf = get_wavefunction(**pawpy_kwargs)
if not planewave_cutoff:
click.echo("******* Automatically choosing plane wave cutoff *******")
planewave_cutoff = get_converged_encut(
wf,
bs,
iband=ibands,
ikpoints=ikpoints,
max_encut=600,
n_samples=2000,
std_tol=0.02,
)
click.echo("\nUsing cutoff: {} eV".format(planewave_cutoff))
return get_wavefunction_coefficients(wf,
bs,
iband=ibands,
ikpoints=ikpoints,
encut=planewave_cutoff)
def _wavefunction_vasp(ibands, planewave_cutoff, ikpoints, **kwargs):
from amset.wavefunction.vasp import (
get_converged_encut,
get_wavefunction,
get_wavefunction_coefficients,
)
directory = kwargs.pop("directory")
wavecar = kwargs.pop("wavecar")
vasp_type = kwargs.pop("vasp_type")
wf = get_wavefunction(wavecar=wavecar,
directory=directory,
vasp_type=vasp_type)
if not planewave_cutoff:
click.echo("******* Automatically choosing plane wave cutoff *******")
planewave_cutoff = get_converged_encut(wf,
iband=ibands,
ikpoints=ikpoints,
n_samples=2000,
std_tol=0.02)
click.echo("\nUsing cutoff: {} eV".format(planewave_cutoff))
return get_wavefunction_coefficients(wf,
iband=ibands,
ikpoints=ikpoints,
encut=planewave_cutoff)