{"action":"created","issue":{"url":"https://api.github.com/repos/sunqm/pyscf/issues/173","repository_url":"https://api.github.com/repos/sunqm/pyscf","labels_url":"https://api.github.com/repos/sunqm/pyscf/issues/173/labels{/name}","comments_url":"https://api.github.com/repos/sunqm/pyscf/issues/173/comments","events_url":"https://api.github.com/repos/sunqm/pyscf/issues/173/events","html_url":"https://github.com/sunqm/pyscf/issues/173","id":308737342,"number":173,"title":"[Question] Is it possible to access the ERI tensor?","user":{"login":"replatero","id":25731870,"avatar_url":"https://avatars0.githubusercontent.com/u/25731870?v=4","gravatar_id":"","url":"https://api.github.com/users/replatero","html_url":"https://github.com/replatero","followers_url":"https://api.github.com/users/replatero/followers","following_url":"https://api.github.com/users/replatero/following{/other_user}","gists_url":"https://api.github.com/users/replatero/gists{/gist_id}","starred_url":"https://api.github.com/users/replatero/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/replatero/subscriptions","organizations_url":"https://api.github.com/users/replatero/orgs","repos_url":"https://api.github.com/users/replatero/repos","events_url":"https://api.github.com/users/replatero/events{/privacy}","received_events_url":"https://api.github.com/users/replatero/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":2,"created_at":"2018-03-26T21:12:43Z","updated_at":"2018-03-27T19:05:32Z","closed_at":null,"author_association":"NONE","body":"Hi,\r\n\r\nIn the documentation for mean-field methods, it talks about caching the two-electron integrals but I want to access this tensor and use it for something else. I know that generally it is not recommended to work with the tensor directly but if I am only working with small molecules and want to access the _eri array, is it possible for me to do this?\r\n\r\nI tried seeing if it was directly accessible after building an SCF object\r\n``mf = scf.hf.SCF(mol)``\r\nbut after attempting to display the shape of _eri, I simply get None.\r\n\r\n-Raul Platero"},"comment":{"url":"https://api.github.com/repos/sunqm/pyscf/issues/comments/376639265","html_url":"https://github.com/sunqm/pyscf/issues/173#issuecomment-376639265","issue_url":"https://api.github.com/repos/sunqm/pyscf/issues/173","id":376639265,"user":{"login":"sunqm","id":1524636,"avatar_url":"https://avatars3.githubusercontent.com/u/1524636?v=4","gravatar_id":"","url":"https://api.github.com/users/sunqm","html_url":"https://github.com/sunqm","followers_url":"https://api.github.com/users/sunqm/followers","following_url":"https://api.github.com/users/sunqm/following{/other_user}","gists_url":"https://api.github.com/users/sunqm/gists{/gist_id}","starred_url":"https://api.github.com/users/sunqm/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/sunqm/subscriptions","organizations_url":"https://api.github.com/users/sunqm/orgs","repos_url":"https://api.github.com/users/sunqm/repos","events_url":"https://api.github.com/users/sunqm/events{/privacy}","received_events_url":"https://api.github.com/users/sunqm/received_events","type":"User","site_admin":false},"created_at":"2018-03-27T19:05:32Z","updated_at":"2018-03-27T19:05:32Z","author_association":"OWNER","body":"```\r\nmol = gto.M(atom = 'H 0 0 0; F 0 1 1.1')\r\nmol.max_memory = 10000\r\n#mol.incore_anyway = True\r\n\r\nmf = scf.RHF(mol)\r\nmf.kernel()\r\nprint(mf._eri)\r\n```\r\n\r\nIf what you need is to access the 2-electron integrals, it's recommended to call the integral evaluation function:\r\neri = mol.intor('int2e')\r\neri = mol.intor('int2e', aosym='s8')  # 8-fold symmetry\r\n\r\nIt is not safe to access the internal data mf._eri since it may be changed in the future"}}
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