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
def initialize_wf_and_mm(self):
SIZE = 60
self.wf = Wavefunction.from_directory(".")
vol = self.wf.structure.volume
self.realspace_wf = self.wf.get_state_realspace(0,
0,
0,
dim=(SIZE, SIZE, SIZE),
remove_phase=True)
# self.realspace_chg = np.abs(self.realspace_wf)**2
self.realspace_chg = self.wf.get_state_realspace_density(0,
0,
0,
dim=(SIZE,
SIZE,
SIZE))
self.recipspace_wf = np.fft.fftn(
self.realspace_wf) / SIZE**3 * np.sqrt(vol)
self.recipspace_chg = np.fft.fftn(self.realspace_chg) / SIZE**3 * vol
self.mm_real = MomentumMatrix(self.wf, encut=3000)
self.mm_direct = MomentumMatrix(self.wf)
self.mm_direct2 = MomentumMatrix(self.wf, encut=self.wf.encut)
self.ncl_wf = NCLWavefunction.from_directory("noncollinear")
self.ncl_realspace_wf = self.ncl_wf.get_state_realspace(
0, 0, 0, dim=(SIZE, SIZE, SIZE), remove_phase=True)
self.ncl_recipspace_wf = (
np.fft.fftn(self.ncl_realspace_wf[0]) / SIZE**3 * np.sqrt(vol),
np.fft.fftn(self.ncl_realspace_wf[1]) / SIZE**3 * np.sqrt(vol),
)