Implement NEO-DFT on host - #92

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aodongliu wants to merge 55 commits into

wavefunction91:masterfrom

aodongliu:merge_neo

Commits on Feb 6, 2026

Add swap files to .gitignore
aodongliu
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fdd8765
change H slater radius and fix C++ syntax in trim_left
aodongliu
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41c5ef0
add neo rks/uks skeleton
aodongliu
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d13881a
pass another basis to the load balancer
aodongliu
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c7096f3
set up gauxc to call neo_exc_vxc_local_work
aodongliu
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bae92c6
attemp to create protonic shell list
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a4fc113
try to evaluate protonic density
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4ae109a
first attempt. Begin to debug
aodongliu
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a7a0f06
allow neo_eval_exc_exc to return 2 energies
aodongliu
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747330c
correct some errors
aodongliu
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27174cc
fix factor of 2 in electronic EPC
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f02c26a
refactor epc functional to be a enum class in GauXC.
aodongliu
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3746c3c
finished rebasing. Need to change function calls in neo. Non-working atm
aodongliu
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26bc531
fix issues to allow energy to match after rebase
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a87068d
add micro batch screening for protons
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b58bea7
refactor the code after EPC to be electronic & protonic sequentially
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38819ec
add naive implementation of proton screening
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bf09224
allow electronic and protonic to use the same scratch space
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7695ae0
clean up debug printing
aodongliu
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e6010b3
fix issues after rebasing to newest master branch
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a88b193
revert local changes
aodongliu
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2087728
remove epcfunctional enum in GauXC. Will add this in exchcxx
aodongliu
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0ccbf3a
delegate to default LoadBalancerImpl constructor to initialize common variables
aodongliu
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dc6008a
check existance of protonic basis before returning its basis information
aodongliu
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e887d68
seperate neo_eval_exc_vxc function and the local driver to its seperate file
aodongliu
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3976b71
explicitly spell out 'protonic' for class variables and function arguments
aodongliu
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c665444
adding neo functionality to test_xc_integrator
aodongliu
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eb726de
add second integration in test and revert H radius to GauXC default
aodongliu
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6500365
adding neo unit tests
aodongliu
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c9c266d
modify NEO UT ref data
aodongliu
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a34dbd4
remote protonic_shell_pairs() as it's not needed atm
aodongliu
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74e9426
remove unwanted changes
aodongliu
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b4ee359
fix code after rebase
aodongliu
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dce78bf
remove unwanted changes
aodongliu
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fca0e48
update integration to be consistent with regular local work driver
aodongliu
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49ffe97
edit code for benchmarking vs CQ
aodongliu
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2f56f49
disable mpi to match cq default
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ae2f50d
attemp to add epcfunc pointer
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722841c
epc is now done via exchcxx builtin
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a4d61db
remove debug statements
aodongliu
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6ceb03d
fix logic bug where elec den overwrites prot den in epc
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8865901
remove unwanted changes
aodongliu
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7b750e3
update exchcxx version in cmake
aodongliu
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6c93c77
modifying NEO tests
aodongliu
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2f4cc6d
modified tests to also be able to use epcfunctional
aodongliu
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52dbf13
fix problems
aodongliu
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8d9d97f
added epc tests
aodongliu
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265cf4c
remove unwanted changes
aodongliu
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3f505bf
swap alpha/beta prot den after epc
aodongliu
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5be82db
fix compilation errors after rebase
aodongliu
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9e78bb8

Commits on Feb 10, 2026