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Python-based CCSD Amplitudes #40

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dgasmith opened this issue Jul 10, 2020 · 0 comments

dgasmith commented Jul 10, 2020

Psi4 added the ability to pull CCSD amplitudes directly from the Python layer:

Ne = psi4.geometry("""
 0 1
 Ne 0.0 0.0 0.0
 symmetry c1
 """)
psi4.set_options({'basis': 'cc-pvdz', 'freeze_core': 'false'})

_, wfn = psi4.energy('ccsd', return_wfn=True, molecule=Ne)
amps = wfn.get_amplitudes()

TIjAb = amps['tIjAb'].to_array()
TIA = amps['tIA'].to_array()

Full PR here. #39 reminded me of this and may simplify the T2 acquisition procedure greatly.

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