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merzlab / QUICK

QUICK: A GPU-enabled ab intio quantum chemistry software package
Mozilla Public License 2.0
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MP2 documentation #266

Open q-posev opened 1 year ago

q-posev commented 1 year ago

Hello QUICK! There is no documentation of the MP2 method, even though it seems to be a working functionality judging from the test suit and several PRs (e.g. this and this).

Is MP2 on GPUs still work in progress? Do you need some help?

Madu86 commented 1 year ago

Hi @q-posev,

Thanks for reaching out. We had someone in our group working on the MP2 implementation but haven't picked it up since he left. I dont think PR #186 has been tested. We are currently understaffed, so any contribution to the repo would be appreciated.