rpmuller / SlaterCondon

Tools for evaluating the Slater Condon rules for antisymmetric determinants

Slater Condon tools

Tools to evaluate the Slater Condon rules for quantum determinants and multideterminants.

Create Slater determinants:

>>> triplet = det2(nel=4,mult=3)
>>> triplet
|aa̅bc>

Evaluate energy expressions:

>>> triplet.energy()
2haa + hbb + hcc + Jaa + 2Jab - Kab + 2Jac - Kac + Jbc - Kbc

Create multi-determinant wave functions, e.g. open shell singlets:

>>> oss = MultiDet(det("aabc"),det("aacb"))
>>> oss
|aa̅bc̅> + |aa̅cb̅>
>>> oss.normalize()
>>> oss
0.70711|aa̅bc̅> + 0.70711|aa̅cb̅>
>>> oss.energy()
2haa + hbb + hcc + Jaa + 2Jab - Kab + 2Jac - Kac + Jbc