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shivupa / polyquant

Multiple quantum particles
MIT License
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SCF Optimization: Get rid of explicit loops over eigen objects #84

Closed shivupa closed 2 years ago

shivupa commented 2 years ago

Things like below should be rewritten with slicing + matrix multiplies. Put other instances here.

https://github.com/shivupa/polyquant/blob/c7c910c3f0f936ac578d33f90462d3e54c03c2d4/src/scf/epscf.cpp#L451

shivupa commented 2 years ago

SCF is ok after this instance

shivupa commented 2 years ago

CI can be another issue