Source code for dpgen.data.tools.diamond

import numpy as np


[docs] def numb_atoms(): return 2
[docs] def gen_box(): box = [ [0.000000, 1.000000, 1.000000], [1.000000, 0.000000, 1.000000], [1.000000, 1.000000, 0.000000], ] return np.array(box)
[docs] def poscar_unit(latt): box = gen_box() ret = "" ret += "DIAMOND\n" ret += "%.16f\n" % (latt) ret += f"{box[0][0]:.16f} {box[0][1]:.16f} {box[0][2]:.16f}\n" ret += f"{box[1][0]:.16f} {box[1][1]:.16f} {box[1][2]:.16f}\n" ret += f"{box[2][0]:.16f} {box[2][1]:.16f} {box[2][2]:.16f}\n" ret += "Type\n" ret += "%d\n" % numb_atoms() ret += "Direct\n" ret += f"{0.12500000000000:.16f} {0.12500000000000:.16f} {0.12500000000000:.16f}\n" ret += f"{0.87500000000000:.16f} {0.87500000000000:.16f} {0.87500000000000:.16f}\n" return ret