Add Builtin LDA Electron-Proton Correlation Functionals#38
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wavefunction91 merged 12 commits intowavefunction91:masterfrom May 3, 2024
Merged
Add Builtin LDA Electron-Proton Correlation Functionals#38wavefunction91 merged 12 commits intowavefunction91:masterfrom
wavefunction91 merged 12 commits intowavefunction91:masterfrom
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Still need to look at the unit tests more carefully, but this should be a good round of things to look at. I'll check out the tests tomorrow.
…it to automatically generate
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Small requests, other than that LGTM.
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This PR added LDA electron-proton correlation functionals and kernels using Builtin backend. These are for nuclear-electronic orbital DFT method.
The functionals include: EPC17-1, EPC17-2, EPC18-1, EPC18-2
This PR partially address #35 by first adding in the LDA epc functionals. The GGA epc functional (epc19) is in preparation and will be merged later.