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shankar1729 / jdftx

JDFTx: software for joint density functional theory
http://jdftx.org
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is it possible to use vdw functionals? #200

Closed hellozhaoming closed 2 years ago

hellozhaoming commented 2 years ago

I want to use some vdw contained funtionals (beef-vdw, B97m-v, scan-rvv10). These funtionals can be found in libxc. However, libxc does not include the VDW contribution in BEEFVDW that has to be added in separately. Is it possible to use link the libvdwxc in jdftx?

shankar1729 commented 2 years ago

It should be possible to add support to use libvdwxc in jdftx, but this will require a modest amount of work. If you are interested in adding this feature, we would greatly appreciate a pull request.

Best, Shankar