Building molecules
Molecules can be built either directly using the Molecule class or via a
MoleculeBuilder convenience routine. The Molecule and
MoleculeBuilder classes are not implemented in PyDFT but are
obtained from the PyQInt module.
Molecule class
To manually build a molecule, one first need to construct a Molecule
object after which one or more atoms can be assigned to the molecule. If no
unit is specified, it is assumed that all coordinates are given in
atomic units (i.e. Bohr units).
1from pyqint import Molecule
2
3mol = Molecule('co')
4mol.add_atom('C', 0.0, 0.0, 0.0, unit='angstrom')
5mol.add_atom('O', 0.0, 0.0, 1.2, unit='angstrom')
MoleculeBuilder class
Alternatively, a Molecule can be constructed from the MoleculeBuilder
class which uses a name. For more information about the MoleculeBuilder
class, please consult the
PyQInt documentation on the MoleculeBuilder class.
1from pyqint import MoleculeBuilder
2
3co = MoleculeBuilder().from_name("CO")