LASSIS-PDFT specific state framework

MatthewRHermes / mrh

MRH's research code

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LASSIS-PDFT specific state framework #106

Closed JangidBhavnesh closed 2 months ago

JangidBhavnesh commented 2 months ago

There are 100s of LASSIS states, generally doing PDFT for some of them would be useful. For that added a option to provide the states (in a list).

JangidBhavnesh commented 2 months ago

I tried to ran these test with previous version of the mrh as well and they are failing too. I don't know what is going wrong here.

MatthewRHermes commented 2 months ago

The failed test is due to a PySCF issue that has already been fixed on the master branch but not yet pushed to the pip distribution system that these tests use. Don't worry about it.