def __init__(self, chg_name="PARCHG", min_size=50.0, skew=True, zcut=None):
"""Initialize class with pathe of PARCHG and other input params."""
chgcar = Chgcar(filename=chg_name)
self.atoms = chgcar.atoms
self.dim = chgcar.dim
self.zmaxp = self.atoms.cart_coords[:, 2].max()
self.nz = self.dim[2]
volume = self.atoms.volume
tmp = chgcar.chg[-1] * volume
chg = tmp.reshape(self.dim[::-1]).T
self.chg = chg
self.a = self.atoms.lattice.a
self.b = self.atoms.lattice.b
self.c = self.atoms.lattice.c
self.skew = skew
self.zcut = zcut
z_frac_coords = self.atoms.frac_coords[:, 2]
z_frac_coords_moved = []
for i in z_frac_coords:
if i > 0.5:
i = i - 1
elif i < -0.5:
i = i + 1
z_frac_coords_moved.append(i)
self.zmaxp = max(np.array(z_frac_coords_moved) * self.c)
rep_x = int(min_size / self.a) + 1
rep_y = int(min_size / self.b) + 1
self.repeat = [rep_x, rep_y]
self.scell = self.atoms.make_supercell_matrix([rep_x, rep_y, 1])
def test_chgcar():
# print (chg.is_spin_polarized(), chg.is_spin_orbit(), np.array(chg.chg).shape)
assert (
chg.is_spin_polarized(),
chg.is_spin_orbit(),
np.array(chg.chg).shape,
) == (True, False, (4, 56, 56, 56),)
td = chg.to_dict()
fd = Chgcar.from_dict(td)
"SiOptb88",
"SiOptb88",
"MAIN-RELAX-bulk@mp_149",
"LOCPOT",
)
)
chg = Chgcar(
filename=os.path.join(
os.path.dirname(__file__),
"..",
"..",
"..",
"..",
"examples",
"vasp",
"SiOptb88",
"SiOptb88",
"MAIN-RELAX-bulk@mp_149",
"CHGCAR",
)
)
osz = Oszicar(
filename=os.path.join(
os.path.dirname(__file__),
"..",
"..",
"..",
"..",
"examples",