{"action":"created","issue":{"url":"https://api.github.com/repos/theochem/horton/issues/87","repository_url":"https://api.github.com/repos/theochem/horton","labels_url":"https://api.github.com/repos/theochem/horton/issues/87/labels{/name}","comments_url":"https://api.github.com/repos/theochem/horton/issues/87/comments","events_url":"https://api.github.com/repos/theochem/horton/issues/87/events","html_url":"https://github.com/theochem/horton/issues/87","id":159340667,"number":87,"title":"Horton ERIs differ from PySCF in cc-pvtz","user":{"login":"matt-chan","id":1048117,"avatar_url":"https://avatars.githubusercontent.com/u/1048117?v=3","gravatar_id":"","url":"https://api.github.com/users/matt-chan","html_url":"https://github.com/matt-chan","followers_url":"https://api.github.com/users/matt-chan/followers","following_url":"https://api.github.com/users/matt-chan/following{/other_user}","gists_url":"https://api.github.com/users/matt-chan/gists{/gist_id}","starred_url":"https://api.github.com/users/matt-chan/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/matt-chan/subscriptions","organizations_url":"https://api.github.com/users/matt-chan/orgs","repos_url":"https://api.github.com/users/matt-chan/repos","events_url":"https://api.github.com/users/matt-chan/events{/privacy}","received_events_url":"https://api.github.com/users/matt-chan/received_events","type":"User","site_admin":false},"labels":[{"url":"https://api.github.com/repos/theochem/horton/labels/Bugfix","name":"Bugfix","color":"fbca04"}],"state":"open","locked":false,"assignee":{"login":"matt-chan","id":1048117,"avatar_url":"https://avatars.githubusercontent.com/u/1048117?v=3","gravatar_id":"","url":"https://api.github.com/users/matt-chan","html_url":"https://github.com/matt-chan","followers_url":"https://api.github.com/users/matt-chan/followers","following_url":"https://api.github.com/users/matt-chan/following{/other_user}","gists_url":"https://api.github.com/users/matt-chan/gists{/gist_id}","starred_url":"https://api.github.com/users/matt-chan/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/matt-chan/subscriptions","organizations_url":"https://api.github.com/users/matt-chan/orgs","repos_url":"https://api.github.com/users/matt-chan/repos","events_url":"https://api.github.com/users/matt-chan/events{/privacy}","received_events_url":"https://api.github.com/users/matt-chan/received_events","type":"User","site_admin":false},"milestone":null,"comments":1,"created_at":"2016-06-09T07:02:01Z","updated_at":"2016-06-09T07:36:37Z","closed_at":null,"body":"For the following test system, horton integrals differ from PySCF:\r\n\r\n```\r\nfrom horton import *\r\nimport numpy as np\r\n\r\nfrom horton.pyscf_wrapper import gobasis\r\n\r\n\r\n# Hartree-Fock calculation\r\n# ------------------------\r\n\r\n# Construct a molecule from scratch\r\nmol = IOData(title='dinitrogen')\r\nmol.coordinates = np.array([[0.0, 0.0, 0.0]])\r\nmol.numbers = np.array([2])\r\n\r\n# Create a Gaussian basis set\r\nobasis = get_gobasis(mol.coordinates, mol.numbers, 'cc-pvtz')\r\nobasis2 = gobasis(mol.coordinates, mol.numbers, 'cc-pvtz')\r\n\r\n# Create a linalg factory\r\nlf = DenseLinalgFactory(obasis.nbasis)\r\n\r\n# Compute Gaussian integrals\r\nolp = obasis.compute_electron_repulsion(lf)\r\n#olp = obasis.compute_overlap(lf)\r\nprint \"=\"*50\r\nprint \"HORTON ERI\"\r\nprint olp._array\r\nprint \"=\"*50\r\nprint \"PYSCF ERI\"\r\nolp2 = obasis2.compute_electron_repulsion(lf)\r\n#olp2 = obasis2.compute_overlap(lf)\r\nolp2._array = olp2._array.transpose([0,2,1,3])\r\nprint olp2._array.transpose([0,2,1,3])\r\nprint \"=\"*50\r\nprint olp._array - olp2._array\r\nprint np.allclose(olp._array, olp2._array)\r\n```\r\n"},"comment":{"url":"https://api.github.com/repos/theochem/horton/issues/comments/224821350","html_url":"https://github.com/theochem/horton/issues/87#issuecomment-224821350","issue_url":"https://api.github.com/repos/theochem/horton/issues/87","id":224821350,"user":{"login":"tovrstra","id":99431,"avatar_url":"https://avatars.githubusercontent.com/u/99431?v=3","gravatar_id":"","url":"https://api.github.com/users/tovrstra","html_url":"https://github.com/tovrstra","followers_url":"https://api.github.com/users/tovrstra/followers","following_url":"https://api.github.com/users/tovrstra/following{/other_user}","gists_url":"https://api.github.com/users/tovrstra/gists{/gist_id}","starred_url":"https://api.github.com/users/tovrstra/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/tovrstra/subscriptions","organizations_url":"https://api.github.com/users/tovrstra/orgs","repos_url":"https://api.github.com/users/tovrstra/repos","events_url":"https://api.github.com/users/tovrstra/events{/privacy}","received_events_url":"https://api.github.com/users/tovrstra/received_events","type":"User","site_admin":false},"created_at":"2016-06-09T07:36:37Z","updated_at":"2016-06-09T07:36:37Z","body":"Can you add the output of this script? It could be related to ordering conventions (px, py, pz) versus (py, pz, px)."}}
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