| 7:37:23 AM PDT - Mon, Aug 10th 2015 |
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Dear Edoapra,
As a follow up to this, I have implemented a few more grid related fixes and an extra option to specify the step size of the grid spacing as an input, as opposed to its internal hard-coded value of 0.2 A. When this is invoked, the cap of 50 points per grid direction is removed.
In addition, I have added a functionality so that only a subset of electrostatic potential grid points that lie on a user specified electron density surface (within a specified tolerance) are calculated. It would be really great if these could make it back to the original code.
There are quite a few changes, sprinkled over multiple files, and an extra file. I'm wondering if there is a better way to apply these rather than pasting multiple patches to this forum. In addition, I have a few queries about my changes, hence the patches may go through a few iterations. I notice Jeff has a git repository (https://github.com/jeffhammond/nwchem) that is tracking original SVN repo at https://svn.pnl.gov/svn/nwchem . In theory, I could fork Jeff's github repo at its current HEAD and then issue a pull request, however, I am not sure how easy it would then be to back propagate this to the SVN repository.
What action do you recommend?
Thanks,
Mark
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