] # 4s has partiall occ: 1
atom.lmax = 2
atom.rpaw = rpaw
atom.rshape = rshape
atom.rvloc = rshape
atom.rcore = rshape
# Projectors for valence states
atom.add_valence(n=3, l=0, rc=rs)
atom.add_valence(n=4, l=0, rc=rs)
atom.add_valence(n=3, l=1, rc=rp)
atom.add_valence(n=3, l=2, rc=rd)
# Additional projectors
atom.add_proj(l=1, Eref=3.5, rc=rp)
atom.add_proj(l=2, Eref=2.0, rc=rd)
# Test configurations
atom.configurations = [[(3, 0, 2), (3, 1, 6), (3, 2, 6), (4, 0, 2)],
[(3, 0, 2), (3, 1, 6), (3, 2, 8), (4, 0, 0)]]
# Execution
atom.make() # Write the files
atom.run() # Run atompaw
# Plot partial waves and logarithmic derivatives.
atom.plot_wfn()
atom.show_wfn()
atom.comp_in_XC_keyword = '' # Atom configuration atom.nmax = [4, 4, 3, 0, 0, 0] atom.occ = [(4, 1, 4)] atom.lmax = 2 atom.rpaw = 2.1 # Projectors for valence states atom.add_valence(n=3, l=0, rc=atom.rpaw) atom.add_valence(n=4, l=0, rc=atom.rpaw) atom.add_valence(n=4, l=1, rc=atom.rpaw) atom.add_valence(n=3, l=2, rc=atom.rpaw) # Additional projectors atom.add_proj(l=0, Eref=5.0, rc=atom.rpaw) atom.add_proj(l=1, Eref=7.0, rc=atom.rpaw) atom.add_proj(l=2, Eref=3.0, rc=atom.rpaw) # Write the files atom.make() # Run atompaw atom.run() # Export atom pseudo atom.make_pseudo_name(keywords=(atom.XC_functional)) atom.export(directory='./') # Plot projectors and log derivatives atom.plot_wfn()
atom.lmax = 2
atom.rpaw = rpaw
atom.rshape = rshape
atom.rvloc = rshape
atom.rcore = rshape
# Projectors for valence states
atom.add_valence(n=3, l=0, rc=rs)
atom.add_valence(n=4, l=0, rc=rs)
atom.add_valence(n=3, l=1, rc=rp)
atom.add_valence(n=3, l=2, rc=rd)
# Additional projectors
atom.add_proj(l=1, Eref=3.5, rc=rp)
atom.add_proj(l=2, Eref=2.0, rc=rd)
# Test configurations
atom.configurations = [ [ (3,0,2),
(3,1,6),
(3,2,6),
(4,0,2)],
[(3,0,2),
(3,1,6),
(3,2,8),
(4,0,0)]]
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('.')
