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Sourcecode: cclib version File versions  Download package

def cclib::method::density::Density::calculate (   self,
  fupdate = 0.05 
)
Calculate the density matrix.

Definition at line 32 of file density.py.

00032                                      :
        """Calculate the density matrix."""
    
        # Do we have the needed info in the data object?
        if not hasattr(self.data, "mocoeffs"): 
            self.logger.error("Missing mocoeffs")
            return False
        if not hasattr(self.data,"nbasis"):
            self.logger.error("Missing nbasis")
            return False
        if not hasattr(self.data,"homos"):
            self.logger.error("Missing homos")
            return False

        self.logger.info("Creating attribute density: array[3]")
        size = self.data.nbasis
        unrestricted = (len(self.data.mocoeffs) == 2)

        #determine number of steps, and whether process involves beta orbitals
        nstep = self.data.homos[0] + 1
        if unrestricted:
            self.density = numpy.zeros([2, size, size], "d")
            nstep += self.data.homos[1] + 1
        else:
            self.density = numpy.zeros([1, size, size], "d")

        #intialize progress if available
        if self.progress:
            self.progress.initialize(nstep)

        step = 0
        for spin in range(len(self.data.mocoeffs)):

            for i in range(self.data.homos[spin] + 1):

                if self.progress and random.random() < fupdate:
                    self.progress.update(step, "Density Matrix")

                col = numpy.reshape(self.data.mocoeffs[spin][i], (size, 1))
                colt = numpy.reshape(col, (1, size))

                tempdensity = numpy.dot(col, colt)
                self.density[spin] = numpy.add(self.density[spin],
                                                 tempdensity)

                step += 1

        if not unrestricted: #multiply by two to account for second electron
            self.density[0] = numpy.add(self.density[0], self.density[0])

        if self.progress:
            self.progress.update(nstep, "Done")

        return True #let caller know we finished density

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