| 9:05:28 AM PDT - Tue, Sep 12th 2017 |
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Hi,
I want to read the ground-state charge density from NWChem's DFT calculation into a separate code which uses a finite element grid (say grid A). One easy way is to print the charge density onto a uniform grid (say grid B) using DPLOT. But doing that requires me to interpolate the values at points on grid A that are not present in grid B. Controlling such interpolation error is tricky. The other alternative is to compute the charge density from .movecs file. But I'm unable to find any description about the format of these movecs files (i.e., what do the numbers in the movecs file signify?).
Any input will be of immense help. Also, please let me know of any other alternative that exists.
Thanks,
Bikash
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