Enable non-Hermitian MR-LDSRG(2)

evangelistalab / forte

http://www.evangelistalab.org

GNU Lesser General Public License v3.0

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Enable non-Hermitian MR-LDSRG(2) #399

Closed brianz98 closed 3 months ago

brianz98 commented 4 months ago

Description

Enable non-Hermitian MR-LDSRG(2), for both spin-integrated and spin-adapted versions.

Checklist

[x] Added/updated tests of new features and included a reference output.ref file
[x] Enable non-Hermitian for SI code (this is just by removing a previous restriction)
[x] Enable non-Hermitian for SA code
[x] Enable non-Hermitian for SO code
[x] Documented new features in the manual
[x] Ready to go!

fevangelista commented 4 months ago

Can we get @lcyyork's blessing on this PR?

brianz98 commented 4 months ago

Only DMRG tests are failing (need further investigation but unrelated to this PR). New tests all passing.

brianz98 commented 3 months ago

Tests passing, ready to go. Non-Hermitian is enabled for all but three cases:

Sequential transformation
Quadratic commutator approximation
Reference relaxation

brianz98 commented 3 months ago

DMRG tests are now temporarily disabled due to github runners not playing well with them

lcyyork commented 3 months ago

Sorry for being late in the game. I would check if the results are correct or not by keeping the intermediate hamiltonian hermitian without adding it to the final DSRG hamiltonian.