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Implement NEO-DFT on host#92

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aodongliu wants to merge 51 commits intowavefunction91:masterwavefunction91/GauXC:masterfrom aodongliu:merge_neoaodongliu/GauXC:merge_neoCopy head branch name to clipboard

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Commits on May 8, 2024

• Add swap files to .gitignore

  aodongliu

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  8b4f0a1

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• change H slater radius and fix C++ syntax in trim_left

  aodongliu

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  403882b

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• add neo rks/uks skeleton

  aodongliu

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  23fafd2

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• pass another basis to the load balancer

  aodongliu

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• set up gauxc to call neo_exc_vxc_local_work

  aodongliu

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  f47b51f

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• attemp to create protonic shell list

  aodongliu

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• try to evaluate protonic density

  aodongliu

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• first attempt. Begin to debug

  aodongliu

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  7fbb657

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• allow neo_eval_exc_exc to return 2 energies

  aodongliu

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  fed1b3e

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• correct some errors

  aodongliu

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  53f2551

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• fix factor of 2 in electronic EPC

  aodongliu

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  a2fc43c

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• refactor epc functional to be a enum class in GauXC.

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• finished rebasing. Need to change function calls in neo. Non-working atm

  aodongliu

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  d1a7cec

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• fix issues to allow energy to match after rebase

  aodongliu

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  8de578e

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• add micro batch screening for protons

  aodongliu

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• refactor the code after EPC to be electronic & protonic sequentially

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• add naive implementation of proton screening

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• allow electronic and protonic to use the same scratch space

  aodongliu

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  0958be1

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• clean up debug printing

  aodongliu

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  625bd1c

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• fix issues after rebasing to newest master branch

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  51a07fc

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• revert local changes

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• remove epcfunctional enum in GauXC. Will add this in exchcxx

  aodongliu

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• delegate to default LoadBalancerImpl constructor to initialize common variables

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  1727797

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• check existance of protonic basis before returning its basis information

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  754e744

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• seperate neo_eval_exc_vxc function and the local driver to its seperate file

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  6f4019b

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• explicitly spell out 'protonic' for class variables and function arguments

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  44706c1

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• adding neo functionality to test_xc_integrator

  aodongliu

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• add second integration in test and revert H radius to GauXC default

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• adding neo unit tests

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  0397aa1

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• modify NEO UT ref data

  aodongliu

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• remote protonic_shell_pairs() as it's not needed atm

  aodongliu

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  21681a7

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• remove unwanted changes

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  d8578f2

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• fix code after rebase

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  55eb9fa

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• remove unwanted changes

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• update integration to be consistent with regular local work driver

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• edit code for benchmarking vs CQ

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• disable mpi to match cq default

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  aac7924

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• attemp to add epcfunc pointer

  aodongliu

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• epc is now done via exchcxx builtin

  aodongliu

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• remove debug statements

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  b955f17

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• fix logic bug where elec den overwrites prot den in epc

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  236370d

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• remove unwanted changes

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• update exchcxx version in cmake

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• modifying NEO tests

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• modified tests to also be able to use epcfunctional

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  d95f1c9

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• fix problems

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  1e46e2b

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• added epc tests

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  141364f

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• remove unwanted changes

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Commits on Jun 4, 2024

• Merge remote-tracking branch 'upstream/master' into merge_neo

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• swap alpha/beta prot den after epc

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Commits on Jul 31, 2024

• Merge with master, GPU+NEO NYI

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