{"action":"created","issue":{"url":"https://api.github.com/repos/SebWouters/CheMPS2/issues/40","repository_url":"https://api.github.com/repos/SebWouters/CheMPS2","labels_url":"https://api.github.com/repos/SebWouters/CheMPS2/issues/40/labels{/name}","comments_url":"https://api.github.com/repos/SebWouters/CheMPS2/issues/40/comments","events_url":"https://api.github.com/repos/SebWouters/CheMPS2/issues/40/events","html_url":"https://github.com/SebWouters/CheMPS2/issues/40","id":161540202,"number":40,"title":"Natural occupation number","user":{"login":"susilehtola","id":708135,"avatar_url":"https://avatars.githubusercontent.com/u/708135?v=3","gravatar_id":"","url":"https://api.github.com/users/susilehtola","html_url":"https://github.com/susilehtola","followers_url":"https://api.github.com/users/susilehtola/followers","following_url":"https://api.github.com/users/susilehtola/following{/other_user}","gists_url":"https://api.github.com/users/susilehtola/gists{/gist_id}","starred_url":"https://api.github.com/users/susilehtola/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/susilehtola/subscriptions","organizations_url":"https://api.github.com/users/susilehtola/orgs","repos_url":"https://api.github.com/users/susilehtola/repos","events_url":"https://api.github.com/users/susilehtola/events{/privacy}","received_events_url":"https://api.github.com/users/susilehtola/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":2,"created_at":"2016-06-21T21:09:51Z","updated_at":"2016-06-22T07:39:41Z","closed_at":null,"body":"Hi,\r\n\r\nis there a simple way to extract natural occupation numbers from a Psi4 CheMPS2 calculation? I know you can dump out the AO density matrix and the basis set in a molden file, but extracting the NOs would also require evaluating the AO overlap matrix (and parsing the molden file)..."},"comment":{"url":"https://api.github.com/repos/SebWouters/CheMPS2/issues/comments/227666810","html_url":"https://github.com/SebWouters/CheMPS2/issues/40#issuecomment-227666810","issue_url":"https://api.github.com/repos/SebWouters/CheMPS2/issues/40","id":227666810,"user":{"login":"susilehtola","id":708135,"avatar_url":"https://avatars.githubusercontent.com/u/708135?v=3","gravatar_id":"","url":"https://api.github.com/users/susilehtola","html_url":"https://github.com/susilehtola","followers_url":"https://api.github.com/users/susilehtola/followers","following_url":"https://api.github.com/users/susilehtola/following{/other_user}","gists_url":"https://api.github.com/users/susilehtola/gists{/gist_id}","starred_url":"https://api.github.com/users/susilehtola/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/susilehtola/subscriptions","organizations_url":"https://api.github.com/users/susilehtola/orgs","repos_url":"https://api.github.com/users/susilehtola/repos","events_url":"https://api.github.com/users/susilehtola/events{/privacy}","received_events_url":"https://api.github.com/users/susilehtola/received_events","type":"User","site_admin":false},"created_at":"2016-06-22T07:39:40Z","updated_at":"2016-06-22T07:39:40Z","body":"Dear Sebastian,\r\n\r\nso does this mean I should run energy('dmrg-scf') instead of energy('dmrg-ci') to get the NOONs? I'm running small benchmark calculations (STO-3G) and I'm including all the orbitals of a given symmetry in the active space, so I don't need to / want to rotate the orbitals unless absolutely necessary.\r\n\r\nI'm  fine with the numbers in the log file, since based on the code you pasted they should be very easy to grep from the logs."}}
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