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')
