###################################################################################
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()))
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()))
#
# 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))