from __future__ import print_function
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. ]]
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. ]]
from ase import *
from gpaw import *
from gpaw.coulomb import get_vxc, HF
from gpaw.wannier import LocFun
if not os.path.isfile('H2O.gpw'):
calc = GPAW(nbands=9)
atoms = molecule('H2O', calculator=calc)
atoms.center(vacuum=2.4)
atoms.get_potential_energy()
calc.write('H2O.gpw', mode='all')
atoms, calc = restart('H2O.gpw', txt=None)
calc.initialize_positions()
calc.hamiltonian.poisson.initialize()
locfun = LocFun()
locfun.localize(calc, ortho=True)
H = locfun.get_hamiltonian(calc)
U = locfun.U_nn
xc = get_vxc(calc, spin=0, U=U)
hf = HF(calc)
F = hf.apply(calc, 0)
Fcore = np.zeros((calc.wfs.nbands, calc.wfs.nbands), float)
hf.atomic_val_core(calc, Fcore, u=0)
Fcore *= Hartree
os.remove('H2O.gpw')
