Problem with Hessian options #12

peonor · 2015-11-04T14:47:40Z

When using calculate.py, or programs that depend on it, together with options for using the Gaussian log file (-geigz or -mgeig), the program throws an error message about unrecognized options (all on the line), but the command still completes, and seems to do it correctly

Untested, but I think this is all that is needed in calculate to make -ge work with multiple energies. However, there are still issues with reading the archive in general. It appears that our current code is only suited to handle Cartesian coordinates. These changes are in reference to issue #12.

Untested, but these are probably all the changes needed in filetypes. This was a little trickier than I expected because using z-matrix coordinates adds another section (separated by \\) to the archive. Also, I didn't write any code to read z-matrix coordinates. The atoms are simply skipped for now. Now the problem is that we have to account for having HF vs. HF + ZeroPoint energies. Changes to address issue #12.

…ergies In constants, you can now select what type of Gaussian energies to use. Say you want to use only HF, then use: GAUSSIAN_ENERGIES = ['HF'] Say you want to use HF + ZPE, then use: GAUSSIAN_ENERGIES = ['HF', 'ZeroPoint'] The labels inside of the list are simply the labels that show up in the Gaussian archive, so this can be extended to use any type of energy in the archive (or perhaps even other attributes as a sort of hack). Also, if you take a look at the arhive, you will see that these energies look something like: HF=0.2342,0.2342,0.12412 These changes help address issue #12.

For all the changes to -ge to allow for multiple structures and energy types, also added these changes to -gea, -geo and -geao. This should be everything needed to address issue #12.

I initially wrote and tested the modifications for the command ge, which seem to be working well. When I extended this to gea, geo and geao, I more or less copy and pasted the code from ge, and forgot to update the com property of the Datum instances. Corrected in this commit. Also, this is to address issue #12.

ericchansen closed this as completed in 9587c7b Nov 4, 2015

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Problem with Hessian options #12

Problem with Hessian options #12

peonor commented Nov 4, 2015

Problem with Hessian options #12

Problem with Hessian options #12

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peonor commented Nov 4, 2015