Hi Wirawan,

Thanks a lot for your timing for fixing the problems. I really
appreciate your contribution.

Thanks,
Qiming

On Thu, Jan 15, 2015 at 02:28:14PM -0800, Wirawan Purwanto wrote:

Hi Qiming,

I fixed several issues on your latest commit--it would be great if you can
incorporate my corrections:

• orbital printout in SCF result analysis (if symmetry is used, they need to
  be sorted as the energies are)
• some typos
• formatting fixes in README.md

Thanks,
Wirawan

---

You can merge this Pull Request by running

git pull https://github.com/wirawan0/pyscf wirawan

Or view, comment on, or merge it at:

sunqm#4

Commit Summary

• Formatting fixes for README.md so it appears proper on github.
• Fixed error in examples/readme.py.
• Merge remote-tracking branch 'origin' into wirawan
• Minor typo correction.
• In analyze_scf_result with symmetry: Fix orbital ordering for verbose MO
  dump.
• Merge branch 'master' into wirawan
• * (Fix) Deleted portions which should have been deleted in the merge.
• Typo fix.
• In SCF get_init_guess: supply missing mol argument.
• In UHF orbital printout: sort the orbitals in the same way as the energies.

File Changes

• M README.md (28)
• M scf/hf.py (2)
• M scf/hf_symm.py (8)
• M scf/uhf_symm.py (6)

Patch Links:

• https://github.com/sunqm/pyscf/pull/4.patch
• https://github.com/sunqm/pyscf/pull/4.diff

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Reply to this email directly or view it on GitHub.*

Dr. Qiming Sun
Frick Chemistry Laboratory
Princeton University
www.sunqm.net