{"action":"created","issue":{"url":"https://api.github.com/repos/psi4/psi4/issues/1453","repository_url":"https://api.github.com/repos/psi4/psi4","labels_url":"https://api.github.com/repos/psi4/psi4/issues/1453/labels{/name}","comments_url":"https://api.github.com/repos/psi4/psi4/issues/1453/comments","events_url":"https://api.github.com/repos/psi4/psi4/issues/1453/events","html_url":"https://github.com/psi4/psi4/pull/1453","id":395422524,"node_id":"MDExOlB1bGxSZXF1ZXN0MjQxODgwNDg4","number":1453,"title":"Fix FCIDUMP irrep ordering convention","user":{"login":"zachglick","id":16376046,"node_id":"MDQ6VXNlcjE2Mzc2MDQ2","avatar_url":"https://avatars3.githubusercontent.com/u/16376046?v=4","gravatar_id":"","url":"https://api.github.com/users/zachglick","html_url":"https://github.com/zachglick","followers_url":"https://api.github.com/users/zachglick/followers","following_url":"https://api.github.com/users/zachglick/following{/other_user}","gists_url":"https://api.github.com/users/zachglick/gists{/gist_id}","starred_url":"https://api.github.com/users/zachglick/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/zachglick/subscriptions","organizations_url":"https://api.github.com/users/zachglick/orgs","repos_url":"https://api.github.com/users/zachglick/repos","events_url":"https://api.github.com/users/zachglick/events{/privacy}","received_events_url":"https://api.github.com/users/zachglick/received_events","type":"User","site_admin":false},"labels":[{"id":34310631,"node_id":"MDU6TGFiZWwzNDMxMDYzMQ==","url":"https://api.github.com/repos/psi4/psi4/labels/bug","name":"bug","color":"fc2929","default":true}],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":{"url":"https://api.github.com/repos/psi4/psi4/milestones/4","html_url":"https://github.com/psi4/psi4/milestone/4","labels_url":"https://api.github.com/repos/psi4/psi4/milestones/4/labels","id":3242981,"node_id":"MDk6TWlsZXN0b25lMzI0Mjk4MQ==","number":4,"title":"Psi4 1.3","description":"[Roadmap](https://github.com/psi4/psi4/issues/972) First py3-only. Last before driver split.","creator":{"login":"dgasmith","id":1769841,"node_id":"MDQ6VXNlcjE3Njk4NDE=","avatar_url":"https://avatars2.githubusercontent.com/u/1769841?v=4","gravatar_id":"","url":"https://api.github.com/users/dgasmith","html_url":"https://github.com/dgasmith","followers_url":"https://api.github.com/users/dgasmith/followers","following_url":"https://api.github.com/users/dgasmith/following{/other_user}","gists_url":"https://api.github.com/users/dgasmith/gists{/gist_id}","starred_url":"https://api.github.com/users/dgasmith/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/dgasmith/subscriptions","organizations_url":"https://api.github.com/users/dgasmith/orgs","repos_url":"https://api.github.com/users/dgasmith/repos","events_url":"https://api.github.com/users/dgasmith/events{/privacy}","received_events_url":"https://api.github.com/users/dgasmith/received_events","type":"User","site_admin":false},"open_issues":18,"closed_issues":256,"state":"open","created_at":"2018-04-04T18:33:03Z","updated_at":"2019-01-03T22:25:00Z","due_on":"2018-11-01T07:00:00Z","closed_at":null},"comments":1,"created_at":"2019-01-03T00:18:26Z","updated_at":"2019-01-04T14:31:40Z","closed_at":null,"author_association":"CONTRIBUTOR","pull_request":{"url":"https://api.github.com/repos/psi4/psi4/pulls/1453","html_url":"https://github.com/psi4/psi4/pull/1453","diff_url":"https://github.com/psi4/psi4/pull/1453.diff","patch_url":"https://github.com/psi4/psi4/pull/1453.patch"},"body":"## Description\r\nAddresses #1431 \r\n\r\n## Todos\r\nNotable points (developer or user-interest) that this PR has or will accomplish.\r\n- [x] Changes ORBSYM (the symmetry of each orbital) from Psi4's internal convention of ordering irreps to the traditional FCIDUMP ordering\r\n- [x] Adds ISYM (the symmetry of the overall wavefunction)\r\n- [x] Updates the `fcidump` test to match new ordering\r\n\r\n## Questions\r\n- [x] Does this change in convention break anything in Psi4? (Or anything that uses Psi4?)\r\n- [x] Since I altered the tests to match the output, how to verify correctness of this change?\r\n\r\n## Checklist\r\n- [x] [All or relevant fraction of full tests run](http://psicode.org/psi4manual/master/build_planning.html#how-to-run-a-subset-of-tests)\r\n\r\n## Status\r\n- [x] Ready for review\r\n- [ ] Ready for merge\r\n"},"comment":{"url":"https://api.github.com/repos/psi4/psi4/issues/comments/451459103","html_url":"https://github.com/psi4/psi4/pull/1453#issuecomment-451459103","issue_url":"https://api.github.com/repos/psi4/psi4/issues/1453","id":451459103,"node_id":"MDEyOklzc3VlQ29tbWVudDQ1MTQ1OTEwMw==","user":{"login":"zachglick","id":16376046,"node_id":"MDQ6VXNlcjE2Mzc2MDQ2","avatar_url":"https://avatars3.githubusercontent.com/u/16376046?v=4","gravatar_id":"","url":"https://api.github.com/users/zachglick","html_url":"https://github.com/zachglick","followers_url":"https://api.github.com/users/zachglick/followers","following_url":"https://api.github.com/users/zachglick/following{/other_user}","gists_url":"https://api.github.com/users/zachglick/gists{/gist_id}","starred_url":"https://api.github.com/users/zachglick/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/zachglick/subscriptions","organizations_url":"https://api.github.com/users/zachglick/orgs","repos_url":"https://api.github.com/users/zachglick/repos","events_url":"https://api.github.com/users/zachglick/events{/privacy}","received_events_url":"https://api.github.com/users/zachglick/received_events","type":"User","site_admin":false},"created_at":"2019-01-04T14:31:40Z","updated_at":"2019-01-04T14:31:40Z","author_association":"CONTRIBUTOR","body":"@robertodr and @andysim \r\nI could certainly make a PsiAPI test for energies, although I think the leading underscore of `_energies_from_fcidump` will have to be removed, since it denotes that the function is private.\r\n\r\n@CDSherrill \r\nI intended for this bit of code to do exactly what you describe:\r\n\r\n``` wfn_irrep = 0\r\n    for h, n_socc in enumerate(active_socc):\r\n        if n_socc % 2 == 1:\r\n            wfn_irrep ^= h\r\n```\r\n\r\nThe line `wfn_irrep ^= h` accumulates the XOR of all irreps `h` in `wfn_irrep`. I could rewrite it as `wfn_irrep = wfn_irrep^h` to make it more intelligible.\r\n\r\nI think that the format of `active_socc` is not a list of irreps, instead it's a list of orbital counts per irrep, which is why I XOR `h` and not `n_socc`. The `if n_socc % 2 == 1` check takes advantage of the fact that a number XORed with itself is 0, so only irreps with an odd number of orbitals matter."}}
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