Molecule class should safeguard for vector input
ifilot opened this issue · comments
Encapsulate variables in float
on https://github.com/ifilot/pyqint/blob/master/pyqint/molecule.py#L24
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
ifilot opened this issue · comments
Encapsulate variables in float
on https://github.com/ifilot/pyqint/blob/master/pyqint/molecule.py#L24