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Nexus: add PySCF examples #1552
In this PR, examples are added for PySCF and PySCF to QMCPACK workflows for both molecular and solid state cases (water molecule and diamond).
There are two issues that remain before this PR can be merged.
Once confirmed by @anbenali, separate GitHub issues + resolution can be made for these points.
To address point 2, give me 1 or 2 more hours t and finalize the new API for solids as the complex evaluation is almost complete. In the PR in progress your point is addressed I believe but I am still finalizing a few details. For the water energy that is weird.. can you give more details?…
On Tue, Apr 23, 2019, 13:19 jtkrogel ***@***.***> wrote: @anbenali <https://github.com/anbenali> Any comments on the second point? Is this a reasonable change? — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub <#1552 (comment)>, or mute the thread <https://github.com/notifications/unsubscribe-auth/AF4XVQYP23HRZ7ZYYZBBV53PR5HKZANCNFSM4HG4UTVA> .
For point 2, all that is needed is that the files made by convert4qmc have the same names whether you are running a molecule or a solid.
For the water case (point 1), this is what I get with PySCF:
And this is what I get with QMCPACK:
The files are attached. See scf.py, c4q.in, and vmc.in.xml. Hopefully it is a novice mistake on my part.
@anbenali I see it now. Pyscf is changing the atomic coordinates (presumably because symmetries are on?)
This is the input structure (angstrom):
This is what comes out of convert4qmc: