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GKS #86

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merged 26 commits into from
Nov 21, 2023
Merged

GKS #86

merged 26 commits into from
Nov 21, 2023

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elambros
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Adds in a basic implementation of generalized Kohn Sham for X2C-DFT calculations on HOST following: https://doi.org/10.1140/epjb/e2018-90170-1

wavefunction91
wavefunction91 requested changes Nov 16, 2023
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Need to add unit tests, I'll leave you to decide what's something reasonable. The only thing I might suggest is that you add something with a non-trivial magnetization orientation just to make sure that we're handling the x,y,z components correctly.

include/gauxc/xc_integrator/impl.hpp Outdated Show resolved Hide resolved
src/xc_integrator/local_work_driver/host/reference_local_host_work_driver.cxx Outdated Show resolved Hide resolved
src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exc_vxc.hpp Outdated Show resolved Hide resolved
src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exc_vxc.hpp Outdated Show resolved Hide resolved
wavefunction91
wavefunction91 requested changes Nov 17, 2023
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Code looks good, but CI is failing
https://github.com/wavefunction91/GauXC/actions/runs/6909344016/job/18801013197

@wavefunction91 wavefunction91 mentioned this pull request Nov 20, 2023
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@wavefunction91 wavefunction91 merged commit 72c79f2 into wavefunction91:master Nov 21, 2023
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@elambros @wavefunction91