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Sourcecode: cclib version File versions  Download package

def cclib::parser::data::ccData::__init__ (   self,
  attributes = None 
)
Initialize the cclibData object.

Normally called in the parse() method of a Logfile subclass.

Inputs:
    attributes - dictionary of attributes to load

Definition at line 64 of file data.py.

00064                                        :
        """Initialize the cclibData object.
        
        Normally called in the parse() method of a Logfile subclass.
        
        Inputs:
            attributes - dictionary of attributes to load
        """

        # Names of all supported attributes.
        self._attrlist = ['aonames', 'aooverlaps', 'atombasis',
                          'atomcoords', 'atommasses', 'atomnos',
                          'ccenergies', 'charge', 'coreelectrons',
                          'etenergies', 'etoscs', 'etrotats', 'etsecs', 'etsyms',
                          'fonames', 'fooverlaps', 'fragnames', 'frags',
                          'gbasis', 'geotargets', 'geovalues', 'grads',
                          'hessian', 'homos',
                          'mocoeffs', 'moenergies', 'mosyms', 'mpenergies', 'mult',
                          'natom', 'nbasis', 'nmo', 'nocoeffs',
                          'scfenergies', 'scftargets', 'scfvalues',
                          'vibdisps', 'vibfreqs', 'vibirs', 'vibramans', 'vibsyms']

        # The expected types for all supported attributes.
        self._attrtypes = { "aonames":        list,
                            "aooverlaps":     numpy.ndarray,
                            "atombasis":      list,
                            "atomcoords":     numpy.ndarray,
                            "atommasses":     numpy.ndarray,
                            "atomnos":        numpy.ndarray,
                            "charge":         int,
                            "coreelectrons":  numpy.ndarray,
                            "etenergies":     numpy.ndarray,
                            "etoscs":         numpy.ndarray,
                            "etrotats":       numpy.ndarray,
                            "etsecs":         list,
                            "etsyms":         list,
                            'gbasis':         list,
                            "geotargets":     numpy.ndarray,
                            "geovalues":      numpy.ndarray,
                            "grads":          numpy.ndarray,
                            "hessian":        numpy.ndarray,
                            "homos":          numpy.ndarray,
                            "mocoeffs":       list,
                            "moenergies":     list,
                            "mosyms":         list,
                            "mpenergies":     numpy.ndarray,
                            "mult":           int,
                            "natom":          int,
                            "nbasis":         int,
                            "nmo":            int,
                            "nocoeffs":       numpy.ndarray,
                            "scfenergies":    numpy.ndarray,
                            "scftargets":     numpy.ndarray,
                            "scfvalues":      list,
                            "vibdisps":       numpy.ndarray,
                            "vibfreqs":       numpy.ndarray,
                            "vibirs":         numpy.ndarray,
                            "vibramans":      numpy.ndarray,
                            "vibsyms":        list,
                          }

        # Arrays are double precision by default, but these will be integer arrays.
        self._intarrays = ['atomnos', 'coreelectrons', 'homos']

        # Attributes that should be lists of arrays (double precision).
        self._listsofarrays = ['mocoeffs', 'moenergies', 'scfvalues']
        
        if attributes:
            self.setattributes(attributes)
        

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