def get_latt(pot_lines):
"""
格子の情報を parse する
"""
pos_latt = pot_lines.index("LATTICE\n")
scale = float(pot_lines[pos_latt+4].split()[1])
cell_lattices = np.array([[float(x) for x in y.split()[1:4]]
for y in pot_lines[pos_latt+5:pos_latt+8]])
volume = Vector.get_volume(*cell_lattices) * scale ** 3
return {'volume': volume, 'latt': cell_lattices, 'latt_scale': scale}
def get_data(self, pot_lines):
"""
tetragonalにのみ対応
c/aとvolumeのみを出力する
必要あればdictの項目を増やして対応
その際vaspyのPOSCARを参照したい
"""
pos_latt = pot_lines.index("LATTICE\n")
scale = float(pot_lines[pos_latt+4].split()[1])
cell_lattices = np.array([[float(x) for x in y.split()[1:4]]
for y in pot_lines[pos_latt+5:pos_latt+8]])
latt_length = [np.linalg.norm(x) * scale for x in cell_lattices]
cova = latt_length[2] / latt_length[0]
volume = Vector.get_volume(*cell_lattices) * scale ** 3
occ = self.get_occupation(pot_lines)
return({'volume': volume, 'c/a': cova, 'occ': occ})
def get_cell_volume(self):
"""
Return cell volume
"""
volume = Vector.get_volume(*self.cell_lattices) * self.cell_scale ** 3
return volume