gistfile1.txt

$ python examples/intermediate/coupled_cluster.py 

Calculates the Coupled-Cluster energy- and amplitude equations
See 'An Introduction to Coupled Cluster Theory' by
T. Daniel Crawford and Henry F. Schaefer III
http://www.ccc.uga.edu/lec_top/cc/html/review.html

Using the hamiltonian: f^{p}_{q} \left\{a^\dagger_{p} a_{q}\right\} + \frac{1}{4} v^{pq}_{sr} \left\{a^\dagger_{p} a^\dagger_{q} a_{r} a_{s}\right\}
Calculating 4 nested commutators
commutator 1...
commutator 2...
commutator 3...
commutator 4...
construct Hausdoff expansion...
*********************

extracting CC equations from full Hbar

CC Energy:
f^{k}_{c} t^{c}_{k} + \frac{1}{4} t^{dc}_{kl} v^{kl}_{dc} + \frac{1}{2} t^{c}_{l} t^{d}_{k} v^{kl}_{dc}

CC T1:
f^{a}_{c} t^{c}_{i} + f^{k}_{c} t^{ac}_{ik} + t^{c}_{k} v^{ak}_{ic} + \frac{1}{2} t^{dc}_{ik} v^{ak}_{dc} - f^{k}_{i} t^{a}_{k} - \frac{1}{2} t^{ac}_{kl} v^{kl}_{ic} + t^{a}_{l} t^{c}_{k} v^{kl}_{ic} + t^{c}_{k} t^{d}_{i} v^{ak}_{dc} + \frac{1}{2} t^{a}_{l} t^{dc}_{ik} v^{kl}_{dc} + \frac{1}{2} t^{c}_{i} t^{ad}_{kl} v^{kl}_{dc} - f^{k}_{c} t^{a}_{k} t^{c}_{i} - t^{c}_{k} t^{ad}_{il} v^{kl}_{dc} + t^{a}_{l} t^{c}_{k} t^{d}_{i} v^{kl}_{dc} + f^{a}_{i}

CC T2:
\frac{1}{2} t^{ab}_{kl} v^{kl}_{ij} + \frac{1}{2} t^{dc}_{ij} v^{ab}_{dc} + f^{k}_{i} t^{ab}_{jk} P(ij) + t^{a}_{k} t^{b}_{l} v^{kl}_{ij} + t^{a}_{k} v^{bk}_{ij} P(ab) - f^{a}_{c} t^{bc}_{ij} P(ab) - t^{c}_{i} t^{d}_{j} v^{ab}_{dc} - t^{c}_{i} v^{ab}_{jc} P(ij) + \frac{1}{4} t^{ab}_{kl} t^{dc}_{ij} v^{kl}_{dc} + f^{k}_{c} t^{a}_{k} t^{bc}_{ij} P(ab) + f^{k}_{c} t^{c}_{i} t^{ab}_{jk} P(ij) + t^{c}_{k} t^{ab}_{il} v^{kl}_{jc} P(ij) + t^{c}_{k} t^{ad}_{ij} v^{bk}_{dc} P(ab) + t^{ac}_{ik} v^{bk}_{jc} P(ab) P(ij) + t^{ac}_{jk} t^{bd}_{il} v^{kl}_{dc} P(ab) + \frac{1}{2} t^{a}_{k} t^{b}_{l} t^{dc}_{ij} v^{kl}_{dc} + \frac{1}{2} t^{a}_{k} t^{dc}_{ij} v^{bk}_{dc} P(ab) + \frac{1}{2} t^{ab}_{il} t^{dc}_{jk} v^{kl}_{dc} P(ij) + \frac{1}{2} t^{ac}_{ij} t^{bd}_{kl} v^{kl}_{dc} P(ab) - \frac{1}{2} t^{c}_{i} t^{d}_{j} t^{ab}_{kl} v^{kl}_{dc} - \frac{1}{2} t^{c}_{i} t^{ab}_{kl} v^{kl}_{jc} P(ij) + t^{a}_{k} t^{bc}_{il} v^{kl}_{jc} P(ab) P(ij) + t^{c}_{i} t^{ad}_{jk} v^{bk}_{dc} P(ab) P(ij) - t^{a}_{k} t^{b}_{l} t^{c}_{i} t^{d}_{j} v^{kl}_{dc} - t^{a}_{k} t^{b}_{l} t^{c}_{i} v^{kl}_{jc} P(ij) - t^{a}_{k} t^{c}_{i} t^{d}_{j} v^{bk}_{dc} P(ab) - t^{a}_{k} t^{c}_{i} v^{bk}_{jc} P(ab) P(ij) - t^{a}_{l} t^{c}_{k} t^{bd}_{ij} v^{kl}_{dc} P(ab) - t^{c}_{k} t^{d}_{i} t^{ab}_{jl} v^{kl}_{dc} P(ij) + t^{a}_{k} t^{c}_{i} t^{bd}_{jl} v^{kl}_{dc} P(ab) P(ij) + v^{ab}_{ij}