Python load_basis_atom_map_nwchem Examples

Example #1

 def load(self):
     """Load the basis set from file."""
     if self.filename.endswith('.nwchem'):
         self.basis_atom_map = load_basis_atom_map_nwchem(self.filename)
     else:
         raise IOError('File format not supported: %s' % self.filename)
     self._to_arrays()
     self._to_segmented()

Example #2

    def load(self):
        """Load the basis set from file if it hasn't been done already.

        Note
        ----
        If the basis_atom_map is already defined (not None), then the load method is ignored
        """
        # if basis_atom_map is already defined
        if self.basis_atom_map is not None:
            # ignore load method
            return
        if self.filename.endswith('.nwchem'):
            self.basis_atom_map = load_basis_atom_map_nwchem(self.filename)
        elif self.filename.endswith('.gbs'):
            self.basis_atom_map = load_basis_atom_map_gbs(self.filename)
        else:
            raise IOError('File format not supported: %s' % self.filename)
        self._to_arrays()
        self._to_segmented()
        self._normalize_contractions()

Example #3

File: gobasis.py Project: stevenvdb/horton

    def load(self):
        """Load the basis set from file if it hasn't been done already.

        Note
        ----
        If the basis_atom_map is already defined (not None), then the load method is ignored
        """
        # if basis_atom_map is already defined
        if self.basis_atom_map is not None:
            # ignore load method
            return
        if self.filename.endswith('.nwchem'):
            self.basis_atom_map = load_basis_atom_map_nwchem(self.filename)
        elif self.filename.endswith('.gbs'):
            self.basis_atom_map = load_basis_atom_map_gbs(self.filename)
        else:
            raise IOError('File format not supported: %s' % self.filename)
        self._to_arrays()
        self._to_segmented()
        self._normalize_contractions()