This adds a parser function that reads the CCSD amplitudes out of Psi4 into a format that is easy to understand with regards to spin orbital indexing. It also adds a CCSD and UCCSD test against the FCI energy for H2 to ensure the amplitudes are being read correctly. Only tested for even number electrons at the moment.
This adds a parser function that reads the CCSD amplitudes out of Psi4 into a format that is easy to understand with regards to spin orbital indexing. It also adds a CCSD and UCCSD test against the FCI energy for H2 to ensure the amplitudes are being read correctly. Only tested for even number electrons at the moment.