{"action":"created","issue":{"url":"https://api.github.com/repos/orbkit/orbkit/issues/20","repository_url":"https://api.github.com/repos/orbkit/orbkit","labels_url":"https://api.github.com/repos/orbkit/orbkit/issues/20/labels{/name}","comments_url":"https://api.github.com/repos/orbkit/orbkit/issues/20/comments","events_url":"https://api.github.com/repos/orbkit/orbkit/issues/20/events","html_url":"https://github.com/orbkit/orbkit/issues/20","id":334258470,"node_id":"MDU6SXNzdWUzMzQyNTg0NzA=","number":20,"title":"Question about orbkit vs. multiwfn for mulliken populations","user":{"login":"adityanandy","id":7635801,"node_id":"MDQ6VXNlcjc2MzU4MDE=","avatar_url":"https://avatars1.githubusercontent.com/u/7635801?v=4","gravatar_id":"","url":"https://api.github.com/users/adityanandy","html_url":"https://github.com/adityanandy","followers_url":"https://api.github.com/users/adityanandy/followers","following_url":"https://api.github.com/users/adityanandy/following{/other_user}","gists_url":"https://api.github.com/users/adityanandy/gists{/gist_id}","starred_url":"https://api.github.com/users/adityanandy/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/adityanandy/subscriptions","organizations_url":"https://api.github.com/users/adityanandy/orgs","repos_url":"https://api.github.com/users/adityanandy/repos","events_url":"https://api.github.com/users/adityanandy/events{/privacy}","received_events_url":"https://api.github.com/users/adityanandy/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":5,"created_at":"2018-06-20T21:36:07Z","updated_at":"2018-06-22T08:47:04Z","closed_at":null,"author_association":"NONE","body":"Hello, I am attempting to use the orbkit package to obtain mulliken populations from a spin-unrestricted DFT calculation. I compared the mulliken charges obtained by orbkit to the mulliken charges obtained by multiwfn, but there are discrepancies in the mulliken charges for the same molden file. I was wondering if there is any reason as to why the two should be different. Thank you in advance for your assistance, and for the wonderfully documented package. "},"comment":{"url":"https://api.github.com/repos/orbkit/orbkit/issues/comments/399369966","html_url":"https://github.com/orbkit/orbkit/issues/20#issuecomment-399369966","issue_url":"https://api.github.com/repos/orbkit/orbkit/issues/20","id":399369966,"node_id":"MDEyOklzc3VlQ29tbWVudDM5OTM2OTk2Ng==","user":{"login":"vpohl","id":15653922,"node_id":"MDQ6VXNlcjE1NjUzOTIy","avatar_url":"https://avatars2.githubusercontent.com/u/15653922?v=4","gravatar_id":"","url":"https://api.github.com/users/vpohl","html_url":"https://github.com/vpohl","followers_url":"https://api.github.com/users/vpohl/followers","following_url":"https://api.github.com/users/vpohl/following{/other_user}","gists_url":"https://api.github.com/users/vpohl/gists{/gist_id}","starred_url":"https://api.github.com/users/vpohl/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/vpohl/subscriptions","organizations_url":"https://api.github.com/users/vpohl/orgs","repos_url":"https://api.github.com/users/vpohl/repos","events_url":"https://api.github.com/users/vpohl/events{/privacy}","received_events_url":"https://api.github.com/users/vpohl/received_events","type":"User","site_admin":false},"created_at":"2018-06-22T08:47:04Z","updated_at":"2018-06-22T08:47:04Z","author_association":"CONTRIBUTOR","body":"Hi,\r\nyou were absolutely right. The threshold in the if-clause `if sum(numpy.abs(norm-1.)) > 1e-8:` seems to be to tight. (TeraChem only prints 5 decimals in the molden file.) When I replace this statement by `if max(numpy.abs(norm-1.)) > 1e-5:` and when we then look on the MO overlap matrix considering only between the alpha or the beta orbitals, respectively, we get the expected diagonal matrix (with a deviation within the expected precision of the TeraChem molden file).\r\n\r\n```\r\nimport numpy\r\nfrom orbkit import read\r\nfrom orbkit import analytical_integrals as ai\r\nqc = read.main_read('test.molden',itype='molden',all_mo=True,spin='alpha')\r\nao_overlap_matrix = ai.get_ao_overlap(qc.geo_spec,qc.geo_spec,qc.ao_spec,ao_spherical=qc.ao_spherical)\r\nmoom = ai.get_mo_overlap_matrix(qc.mo_spec,qc.mo_spec,ao_overlap_matrix,numproc=4)\r\n\r\nprint(numpy.max(numpy.abs(moom - numpy.eye(len(moom)))))\r\nassert numpy.allclose(moom, numpy.eye(len(moom)),atol=1e-4)\r\n```\r\n\r\nI will commit that change within the next days. Thank you again for pointing out this issue and of course for using orbkit! "}}
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