Looks like a small error in psi4numpy

bge6 · June 10, 2019, 7:46pm

I just started using psi4numpy… I think I spotted a small printing error.

dgasmith/psi4numpy/blob/master/Moller-Plesset/DF-MP2.py

"""
A reference implementation of density-fitted MP2 from a RHF reference.

References: 
Algorithm modified from Rob Parrish's most excellent Psi4 plugin example
Bottom of the page: http://www.psicode.org/developers.php
"""

__authors__   = "Daniel G. A. Smith"
__credits__   = ["Daniel G. A. Smith", "Dominic A. Sirianni"]

__copyright__ = "(c) 2014-2018, The Psi4NumPy Developers"
__license__   = "BSD-3-Clause"
__date__      = "2017-05-23"

import time
import numpy as np
np.set_printoptions(precision=5, linewidth=200, suppress=True)
import psi4

This file has been truncated. show original

line 130:
print(’\nSCS-MP2 correlation energy: %16.10f’ % MP2corr_SS)
I think should read:
print(’\nSCS-MP2 correlation energy: %16.10f’ % SCS_MP2corr_E)

dgasmith · June 11, 2019, 1:31am

Thanks for the catch!

Can you make a pull-request to the psi4numpy GitHub so that we can patch this?

bge6 · June 11, 2019, 1:40pm

Sorry… do I need collaborator permissions to do this? (GitHub username: bge6)

dgasmith · June 11, 2019, 1:46pm

Standard open-source fork/pull request will work just fine, a few links:
https://guides.github.com/activities/forking/
https://help.github.com/en/articles/creating-a-pull-request-from-a-fork

Feel free to hop on Psi4 Slack (link on our psi4/psi4 README) if you run into issues and we can help out.