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.plot_logderiv(show=True)
# Export the atomic dataset
atom.export('.')
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.show_wfn() atom.plot_logderiv(show=True)
# 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.plot_logderiv(show=True)
# Export the atomic dataset
atom.export('.')
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.show_wfn() atom.plot_logderiv(show=True)
