def from_files(struct="CONTCAR",
wavecar="WAVECAR",
cr="POTCAR",
vr="vasprun.xml",
setup_projectors=False):
"""
Construct a Wavefunction object from file paths.
Arguments:
struct (str): VASP POSCAR or CONTCAR file path
wavecar (str): VASP WAVECAR file path
cr (str): VASP POTCAR file path
vr (str): VASP vasprun file path
outcar (str): VASP OUTCAR file path
setup_projectors (bool, False): Whether to set up the core region
components of the wavefunctions. Pawpyseed will set up the projectors
automatically when they are first needed, so this generally
can be left as False.
Returns:
Wavefunction object
"""
vr = Vasprun(vr)
dim = np.array(
[vr.parameters["NGX"], vr.parameters["NGY"], vr.parameters["NGZ"]])
symprec = vr.parameters["SYMPREC"]
pwf = pawpyc.PWFPointer(wavecar, vr)
return Wavefunction(
Poscar.from_file(struct).structure, pwf,
CoreRegion(Potcar.from_file(cr)), dim, symprec, setup_projectors)
def get_wavefunction(potcar="POTCAR",
wavecar="WAVECAR",
vasprun="vasprun.xml",
directory=None):
from pawpyseed.core import pawpyc
from pawpyseed.core.wavefunction import CoreRegion, Wavefunction
if directory:
wf = Wavefunction.from_directory(path=directory)
else:
if isinstance(vasprun, str):
vasprun = Vasprun(vasprun)
if isinstance(potcar, str):
potcar = Potcar.from_file(potcar)
ngx = vasprun.parameters["NGX"]
ngy = vasprun.parameters["NGY"]
ngz = vasprun.parameters["NGZ"]
dim = np.array([ngx, ngy, ngz])
symprec = vasprun.parameters["SYMPREC"]
structure = vasprun.final_structure
pwf = pawpyc.PWFPointer(wavecar, vasprun)
core_region = CoreRegion(potcar)
wf = Wavefunction(structure, pwf, core_region, dim, symprec, False)
wf = wf.desymmetrized_copy(time_reversal_symmetry=False, symprec=1e-4)
return wf