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A python interface to the software atompaw.

Installing pyatompaw

Requirements

  1. python 2.7 (or later)
  2. numpy 1.1 (or later)
  3. matplotlib
  4. atompaw

Installing from source

python setup.py build
python setup.py install

Example usage

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('.')

License

pyatompaw is released under the GNU GPL License.