コード例 #1
0
ファイル: tdopers.py プロジェクト: Huaguiyuan/gpawDFT
    def __init__(self, ksl, timer):
        """Creates the TimeDependentOverlap-object.
        
        Parameters
        ----------
        XXX TODO

        """
        Overlap.__init__(self, ksl, timer)
コード例 #2
0
ファイル: tdopers.py プロジェクト: eojons/gpaw-scme
    def __init__(self, ksl, timer):
        """Creates the TimeDependentOverlap-object.
        
        Parameters
        ----------
        XXX TODO

        """
        Overlap.__init__(self, ksl, timer)
コード例 #3
0
    def __init__(self, wfs, atoms):
        """TODO

        Attributes:

        ============  ======================================================
        ``B_aa``      < p_i^a | p_i'^a' >
        ``xO_aa``     TODO
        ``dC_aa``     TODO
        ``xC_aa``     TODO
        ============  ======================================================
        """

        Overlap.__init__(self, wfs.orthoksl, wfs.timer)
        GridPairOverlap.__init__(self, wfs.gd, wfs.setups)
        self.natoms = len(atoms)
        if debug:
            assert len(self.setups) == self.natoms
        self.update(wfs, atoms)
コード例 #4
0
    def __init__(self, wfs, atoms):
        """TODO

        Attributes:

        ============  ======================================================
        ``B_aa``      < p_i^a | p_i'^a' >
        ``xO_aa``     TODO
        ``dC_aa``     TODO
        ``xC_aa``     TODO
        ============  ======================================================
        """

        Overlap.__init__(self, wfs.orthoksl, wfs.timer)
        GridPairOverlap.__init__(self, wfs.gd, wfs.setups)
        self.natoms = len(atoms)
        if debug:
            assert len(self.setups) == self.natoms
        self.update(wfs, atoms)