Update DFdriver #605
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Update DFdriver #605
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evaleev
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Apr 23, 2025
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evaleev
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please make the speed of light the input parameter
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Description
Updates the Dirac-Fock code to correctly read in orbitals from moldft to compute a closed-shell system. PR is purposely more minimal to keep implementation independent of MPQC.
Note, I did have working version of DFdriver using small memory exchange algorithm, but it was 10x slower than current algo due to need for better calls to vmra.h and mra.h. Seems better to leave exchange as is to have independent implementation from MPQC, which does use smallmem exchange algorithm for bispinors.
Details
nucleus == 2