from moha.system.basis.gaussian_orbital import GaussianOrbital
__all__ = ['BasisSet']
[docs]class BasisSet(list):
"""Hatree Fock basis set.
Attributes
----------
Methods
-------
__new__(cls)
Generate new basis set.
__init__(self)
Initialize the basis set.
append(self,basis)
Add basis to the basis set.
"""
def __new__(cls):
"""Generate new basis set.
"""
obj = list.__new__(cls)
return obj
def __init__(self):
"""Initialize the basis set.
"""
pass
[docs] def append(self,basis):
"""Add basis to the basis set.
Parameters
----------
basis : GaussianOrbital
Gaussian type orbital.
Raises
------
TypeError
If orb is not a GaussianOrbital instance.
"""
if not isinstance(basis, GaussianOrbital):
raise TypeError("Basis must be a GaussianOrbital instance")
super().append(basis)