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adc-connect / adcc

adcc: Seamlessly connect your program to ADC
https://adc-connect.org
GNU General Public License v3.0
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Eigensolvers for non-symmetric matrices #135

Open maxscheurer opened 2 years ago

maxscheurer commented 2 years ago

According to @mfherbst, the current eigensolver implementations (Davidson, Lanczos) assume symmetric matrices, but they can be adapted to solve eigenvalue problems of non-symmetric matrices (required for EOM etc.).

mfherbst commented 2 years ago

How close to needing this are you @maxscheurer?

maxscheurer commented 2 years ago

I don't really need it for anything urgent, moving the gradients forward seems more important right now. (EOM)-CC is more of a fun playground project 😄

mfherbst commented 2 years ago

Agree. Thanks, than I'll review that next (sorry about the delays).

maxscheurer commented 2 years ago

(sorry about the delays).

No worries at all 👍

obackhouse commented 2 years ago

I don't really need it for anything urgent, moving the gradients forward seems more important right now. (EOM)-CC is more of a fun playground project smile

I actually implemented a pretty simply CCSD solver in my adcc fork here, I wanted to implement EOM-CCSD (for fun) but only realised adcc didn't have non-Hermitian solvers after I'd implemented the ground state :sweat_smile:

maxscheurer commented 2 years ago

Nice! I have autogenerated code for CC2-LR and EOM-CC, too... also just for fun 😬😂

mfherbst commented 2 years ago

sounds like we should throw stuff together and get CC working in adcc ;)

mfherbst commented 2 years ago

I mean the first attempt does not need to be "good".