"""Example to run thermal conductivity of Si."""

import numpy as np
from phonopy.interface.vasp import read_vasp

import phono3py
from phono3py import Phono3py


def run_thermal_conductivity():
    """Run RTA thermal conductivity calculation from input files."""
    ph3 = phono3py.load("phono3py_disp.yaml", log_level=2)
    ph3.mesh_numbers = [11, 11, 11]
    ph3.init_phph_interaction()
    ph3.run_thermal_conductivity(temperatures=range(0, 1001, 10), write_kappa=True)
    # Conductivity_RTA object
    print(ph3.thermal_conductivity.kappa)


def create_supercells_with_displacements():
    """Create supercells with displacements."""
    cell = read_vasp("POSCAR-unitcell")
    ph3 = Phono3py(cell, np.diag([2, 2, 2]), primitive_matrix="F")
    ph3.generate_displacements(distance=0.03)
    print(ph3.supercells_with_displacements)  # List of PhonopyAtoms
    print(ph3.displacements.shape)  # (supercells, atoms, xyz)


if __name__ == "__main__":
    create_supercells_with_displacements()
    run_thermal_conductivity()
