Creating a plugin for a SCF calculation from the DePrince tutorials

[thorium]

I am using the DePrince tutorials to make my own SCF plugin (The DePrince Research Group). However, when I run “psi4 --new-plugin myscf”, I get an error which I don’t understand or know how to fix:

/Users/tarinihardikar/psi4conda/lib/python2.7/site-packages/v2rdm_casscf/v2rdm_casscf.so loaded.
Traceback (most recent call last):
File “/Users/tarinihardikar/psi4conda/bin/psi4”, line 173, in
raise KeyError(“The file %s does not exist.” % args[“input”])
KeyError: ‘The file --new-plugin does not exist.’

In case it helps, I have attached an image of the installation test.

Thanks!

[deprince]

Hi,

The problem is that this command has changed recently. Try:

psi4 --plugin-name myscf

instead. Thanks for pointing out the error in the tutorial.

Eugene

[thorium]

Thank you so much!

I just had another quick question: why does the v2rdm_casscf/v2rdm_casscf.so site package load every time I run a psi4 command? What is this package?

Thanks again!

[loriab]

It’s this. Plugins always print a message when they load and v2rdm is a “perma-plugin” that will load if found. Sorry for the repeated printing. The loading can be suppressed if it’s interfering.

[thorium]

Thanks Lori, good to know what’s happening!

Do you or Dr. DePrince know of any tutorials or guides I could use to write a working SCF plugin that explains each step? I’m new to both quantum chemical computing and programming, so any and all help would be appreciated!

[loriab]

Check out the Psi4NumPy project (https://github.com/psi4/psi4numpy)

@dgasmith

[deprince]

My tutorial is very similar to Daniel Crawford’s: https://sirius.chem.vt.edu/wiki/doku.php?id=crawdad:programming:project3 (I based mine on his). David Sherrill has nice notes on SCF, too: http://vergil.chemistry.gatech.edu/notes/hf-intro/hf-intro.pdf

[thorium]

Thank you very much!