from numpy import around
from gpaw import GPAW
from gpaw.wannier import LocFun
calc = GPAW('CO.gpw', txt=None)
locfun = LocFun()
locfun.localize(calc, M=8, ortho=True, verbose=True)
print around(locfun.U_nn, 1)
# non ortho
# O_s O_py O_pz O_px C_s C_py C_pz C_px
# s1 [[-0.9 0. 0.4 0. -0.5 0. -0.5 0. ]
# s2 [ 0.5 0. 0.8 0. -0.6 0. -0.2 0. ]
# pi [ 0. -0.4 0. 0.7 0. -0.3 0. 0.5]
# pi [ 0. -0.7 0. -0.4 0. -0.5 0. -0.3]
# s3 [ 0. 0. 0.4 0. 0.6 0. -0.8 0. ]
# pi* [ 0. -0.2 0. -0.5 0. 0.2 0. 0.8]
# pi* [ 0. -0.5 0. 0.2 0. 0.8 0. -0.2]
# s4 [-0.2 0. -0.1 0. -0.2 -0. 0.2 0. ]]
# ortho
# O_s O_py O_pz O_px C_s C_py C_pz C_px
# s1 [[-0.7 0. 0.1 0. -0.5 0. -0.4 0. ]
# s2 [ 0.5 0. 0.7 0. -0.5 0. -0.1 0. ]
# pi [ 0. -0.4 0. 0.7 0. -0.3 0. 0.5]
# pi [ 0. -0.7 0. -0.4 0. -0.5 0. -0.3]
# s3 [-0.1 0. 0.5 0. 0.7 0. -0.5 0. ]
# pi* [ 0. -0.2 0. -0.5 0. 0.2 0. 0.8]
# pi* [ 0. -0.5 0. 0.2 0. 0.8 0. -0.2]
# s4 [-0.5 0. 0.5 0. 0.2 0. 0.7 0. ]]
