from pyatompaw import AtompawMaster

# Atom definition
atom = AtompawMaster('14-Si')
atom.Atom_name = 'Si'
atom.Z = 14

# Keywords
atom.XC_functional = 'LDA-PW'
atom.projector_keyword = 'custom'
atom.logderivrange = 'logderivrange', -6, 10, 2001
atom.ps_scheme = 'rrjk'
atom.ortho_scheme = 'gramschmidtortho'
atom.Vloc_scheme = 'trouillermartins'
atom.lloc = 2
atom.Eloc = 0.5
atom.output_format = 'abinit'

# Atom configuration
atom.nmax = [3, 3, 0, 0, 0, 0]  # Maximum occupied orbitals: 3s 3p
atom.occ = [(3,1,2)]  # 3p has partiall occ: 2
atom.lmax = 2
atom.rpaw = 1.6

# Projectors for valence states
atom.add_valence(n=3, l=0, rc=atom.rpaw)
atom.add_valence(n=3, l=1, rc=atom.rpaw)

# Additional projectors
atom.add_proj(l=0, Eref=12.0, rc=atom.rpaw)
atom.add_proj(l=1, Eref=12.0, rc=atom.rpaw)
atom.add_proj(l=2, Eref=5.0, rc=atom.rpaw)

# Execution
atom.make()  # Write the files
atom.run()   # Run atompaw

# Plot partial waves and logarithmic derivatives.
atom.plot_wfn()
atom.show_wfn()
atom.plot_logderiv(show=True)

# Export the atomic dataset
atom.export('.')