Adds LCCSD for @loriab. I've tested RHF with and without FC against fnocc. I have not done UHF tests because fnocc can't do that and no other module in Psi knows lccsd, but it should be correct. Because this is a spinorbital code, the difference between RHF and UHF is only in the integrals, and if the integrals were wrong, we'd see UHF/LCCD behave badly. (Which was exactly the case in my last PR.)
For future reference: fnocc assumes you have canonical orbitals. Disagreements between my implementation and fnocc in that case are expected.
What are your new additions? Please provide a brief list.
Description
Adds LCCSD for @loriab. I've tested RHF with and without FC against
fnocc. I have not done UHF tests becausefnocccan't do that and no other module in Psi knowslccsd, but it should be correct. Because this is a spinorbital code, the difference between RHF and UHF is only in the integrals, and if the integrals were wrong, we'd see UHF/LCCD behave badly. (Which was exactly the case in my last PR.)For future reference:
fnoccassumes you have canonical orbitals. Disagreements between my implementation andfnoccin that case are expected.What are your new additions? Please provide a brief list.
Status