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Sourcecode: cclib version File versions  Download package

def cclib::method::volume::getbfs (   coords,
  gbasis 
)
Convenience function for both wavefunction and density based on PyQuante Ints.py.

Definition at line 137 of file volume.py.

                          :
    """Convenience function for both wavefunction and density based on PyQuante Ints.py."""
    mymol = makepyquante(coords, [0 for x in coords])

    sym2powerlist = {
        'S' : [(0,0,0)],
        'P' : [(1,0,0),(0,1,0),(0,0,1)],
        'D' : [(2,0,0),(0,2,0),(0,0,2),(1,1,0),(0,1,1),(1,0,1)],
        'F' : [(3,0,0),(2,1,0),(2,0,1),(1,2,0),(1,1,1),(1,0,2),
               (0,3,0),(0,2,1),(0,1,2), (0,0,3)]
        }

    bfs = []
    for i,atom in enumerate(mymol):
        bs = gbasis[i]
        for sym,prims in bs:
            for power in sym2powerlist[sym]:
                bf = CGBF(atom.pos(),power)
                for expnt,coef in prims:
                    bf.add_primitive(expnt,coef)
                bf.normalize()
                bfs.append(bf)

    return bfs


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