Ejemplo n.º 1
0
###################################################################################
if __name__ == "__main__":
    header("BERRY CURVATURE", d.version, time.asctime())

    STARTTIME = time.time()  # Starts counting time

    if len(sys.argv) == 2:
        print("     Will calculate all combinations of bands from 0 up to " +
              str(sys.argv[1]))
        for gradwfc0 in range(int(sys.argv[1]) + 1):
            for gradwfc1 in range(int(sys.argv[1]) + 1):
                berry_curv(gradwfc0, gradwfc1)

    elif len(sys.argv) == 3:
        print("     Will calculate just for band " + str(sys.argv[1]) +
              " and " + str(sys.argv[2]))
        gradwfc0 = int(sys.argv[1])
        gradwfc1 = int(sys.argv[2])
        berry_curv(gradwfc0, gradwfc1)

    else:
        print(
            "     ERROR in number of arguments. Has to have one or two integers."
        )
        print("     Stoping.")
        print()

    ##################################################################################r
    # Finished
    footer(tempo(STARTTIME, time.time()))
Ejemplo n.º 2
0
    print("     Real part of SHG saved to file sigma2r.dat")

    with open("sigma2i.dat", "w") as sigm:
        sigm.write(
            "# Energy (eV), sigma_xxx, sigma_yyy, sigma_xxy, sigma_xyx, sigma_xyy, \
                                 sigma_yyx, sigma_yxy, sigma_yxx\n")
        for omega in np.arange(0, enermax + enerstep, enerstep):
            outp = "{0:.4f}  {1:.4e}  {2:.4e}  {3:.4e}  {4:.4e}  {5:.4e}  \
                    {6:.4e}  {7:.4e}  {8:.4e}\n"

            sigm.write(
                outp.format(
                    omega * RY,
                    np.imag(sigma[omega][0, 0, 0]),
                    np.imag(sigma[omega][1, 1, 1]),
                    np.imag(sigma[omega][0, 0, 1]),
                    np.imag(sigma[omega][0, 1, 0]),
                    np.imag(sigma[omega][0, 1, 1]),
                    np.imag(sigma[omega][1, 1, 0]),
                    np.imag(sigma[omega][1, 0, 1]),
                    np.imag(sigma[omega][1, 0, 0]),
                ))
    sigm.close()
    print("     Imaginary part of SHG saved to file sigma2i.dat")

    # sys.exit("Stop")

    ###################################################################################
    # Finished
    footer(contatempo.tempo(STARTTIME, time.time()))
Ejemplo n.º 3
0
#
# print('b'+str(banda)+'={', end = '')
# for beta in range(nky):
#   print('{', end = '')
#   for alfa in range(nkx):
#     if alfa != nkx-1:
#       print(str(zarray[alfa][beta])+str(','), end = '')
#     else:
#       print(str(zarray[alfa][beta]), end = '')
#   if beta != nky-1:
#     print('},')
#   else:
#     print('}', end = '')
# print('};\n')


# fig = plt.figure()
# ax = fig.add_subplot(111, projection='3d')

# ax.plot_trisurf(xarray, yarray, zarray, linewidth=0.2, antialiased=True)

plt.show()


#    sys.exit("Stop")

# Finished
endtime = time.time()

footer(contatempo.tempo(starttime, endtime))