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add double hybrid module - #196
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I know it's overwhelming dealing with the spurious test failures, but it looks like one or two of the failures in your CI run are actually your own stuff, if I'm not misreading. |
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I pulled master, now everything is fine. |
MatthewRHermes
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Jul 30, 2026
This was referenced Jul 31, 2026
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Basically developed based on ajz34/dh while incorporates some feature from another dh. Address #52.
Capabilities:
The DH functional parsing is done in dh.xccode, which uses a syntax like pyscf's parse_xc, but with more components like MP2, DFTD3. See examples for more details.
The MP2 step can be done by 3 backends: dfmp2/dfmp2_native (from pyscf, energy only), mp2_ajz (built-in of original dh program, support polar/grad).
cc: @ajz34