from gpaw.hgh import HGHParameterSet, HGHSetupData
from gpaw import GPAW
from gpaw.basis_data import BasisPlotter
from ase import Atoms

# Hand-written dummy HGH parameter set:
hghparam = HGHParameterSet('He', Z=2, Nv=2, rloc=0.1, c_n=[], v_l=[])

# Build arrays etc. as a GPAW-style "setupdata" object:
setupdata = HGHSetupData(hghparam)



atoms = Atoms('He')
atoms.center(vacuum=3.0)
atoms.calc = GPAW(setups={'He': setupdata})
atoms.get_potential_energy()


# Get basis functions for plotting.
# This method is called internally when the calculation runs,
# so these BFs are the same as those used in the computation:
bfs = setupdata.create_basis_functions()

# Show basis functions:
import matplotlib.pyplot as plt
plotter = BasisPlotter()
plotter.plot(bfs)
plt.show()