shivupa / polyquant

Multiple quantum particles
MIT License
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Memory mapped MO Integrals #132

Open shivupa opened 1 year ago

shivupa commented 1 year ago

If we are going to calculate all the MOs we should use a memory mapped file https://github.com/mandreyel/mio

This could make restarts better as well

shivupa commented 1 year ago

The storage of MO 2e ints should be

This problem doesn't have to be addressed yet. Any current calculation fits in memory