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Classes | Functions | Variables

cclib::method::volume Namespace Reference


class  Volume


def electrondensity
def getbfs
def scinotation
def wavefunction


string __revision__ = "$Revision: 742 $"
tuple a = ccopen("../../../data/Gaussian/basicGaussian03/dvb_sp_basis.log")
tuple b = ccopen("../../../data/Gaussian/basicGaussian03/dvb_sp.out")
tuple c = a.parse()
tuple d = b.parse()
tuple density = electrondensity(d.atomcoords[0], frontierorbs, c.gbasis, vol)
list frontierorbs = [d.mocoeffs[0][(d.homos[0]-3):(d.homos[0]+1)]]
 module_pyq = True
 module_pyvtk = True
tuple vol = Volume( (-3.0,-6,-2.0), (3.0, 6, 2.0), spacing=(0.25,0.25,0.25) )
tuple wavefn

Detailed Description

cclib (http://cclib.sf.net) is (c) 2006, the cclib development team
and licensed under the LGPL (http://www.gnu.org/copyleft/lgpl.html).

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