[SIRIUS] libvdwxc functionality #2270
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src/input_cp2k_pwdft.F
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| @@ -53,6 +54,13 @@ MODULE input_cp2k_pwdft | |||
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| PUBLIC :: create_pwdft_section | |||
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| #if defined(__LIBVDWXC) | |||
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I think, these constants should be defined regardless of whether libvdwxc is present. We currently don't have a CI test for this, but I believe right now one can not build with SIRIUS and without libwdvxc.
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it is possible to compile sirius without libvdwxc even with the toolchain. The reason is it is not a hard dependency so it is not enforced.
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Right, the problem is that you are importing these constants in sirius_interface.F regardless of whether libvdwxc is present or not. The simplest solution would be to have them always defined.
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LGTM. |
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ideally we need tests cases for this but I prefer to see this validated with a real calculation than just a dummy test showing convergence (Opening an issue will remind me to do it). I ran his input file and SIRIUS converged without any problem . Of course gold is easy. |
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thanks. I can now ask the user to give it a spin. |
Add an extra option to support libvdwxc/sirius functionality in cp2k.