Open dgasmith opened 4 years ago
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.
Psi4 added the ability to pull CCSD amplitudes directly from the Python layer:
Full PR here. #39 reminded me of this and may simplify the T2 acquisition procedure greatly.