{"action":"created","issue":{"url":"https://api.github.com/repos/QMCPACK/qmcpack/issues/373","repository_url":"https://api.github.com/repos/QMCPACK/qmcpack","labels_url":"https://api.github.com/repos/QMCPACK/qmcpack/issues/373/labels{/name}","comments_url":"https://api.github.com/repos/QMCPACK/qmcpack/issues/373/comments","events_url":"https://api.github.com/repos/QMCPACK/qmcpack/issues/373/events","html_url":"https://github.com/QMCPACK/qmcpack/pull/373","id":257250079,"number":373,"title":"Resurrect Backflow Optimization","user":{"login":"Paul-St-Young","id":8060441,"avatar_url":"https://avatars1.githubusercontent.com/u/8060441?v=4","gravatar_id":"","url":"https://api.github.com/users/Paul-St-Young","html_url":"https://github.com/Paul-St-Young","followers_url":"https://api.github.com/users/Paul-St-Young/followers","following_url":"https://api.github.com/users/Paul-St-Young/following{/other_user}","gists_url":"https://api.github.com/users/Paul-St-Young/gists{/gist_id}","starred_url":"https://api.github.com/users/Paul-St-Young/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/Paul-St-Young/subscriptions","organizations_url":"https://api.github.com/users/Paul-St-Young/orgs","repos_url":"https://api.github.com/users/Paul-St-Young/repos","events_url":"https://api.github.com/users/Paul-St-Young/events{/privacy}","received_events_url":"https://api.github.com/users/Paul-St-Young/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":16,"created_at":"2017-09-13T03:52:49Z","updated_at":"2017-09-13T13:42:16Z","closed_at":null,"author_association":"CONTRIBUTOR","pull_request":{"url":"https://api.github.com/repos/QMCPACK/qmcpack/pulls/373","html_url":"https://github.com/QMCPACK/qmcpack/pull/373","diff_url":"https://github.com/QMCPACK/qmcpack/pull/373.diff","patch_url":"https://github.com/QMCPACK/qmcpack/pull/373.patch"},"body":"Enabled and tested backflow wavefunction optimization. \r\n\r\nI had to pull 2 legacy spline implementations back in and use EinsplineSet.cpp instead of the SplineAdoptors when backflow optimization is needed. However, everything is coded up such that regular code behavior is unchanged. Namely, all ctests should still pass.\r\n\r\nTo optimize backflow, one must manually set <sposet_builder use_old_spine=\"yes\"> or <determinantset use_old_spline=\"yes\"> and use walker-by-walker move. @rcclay it may be worth checking if stress estimators work using use_old_spine=\"yes\".\r\n\r\nThis is probably not the best way to resurrect backflow, but it is A way that works. I figured it would be better to start the conversation instead of trying to find the perfect way by myself."},"comment":{"url":"https://api.github.com/repos/QMCPACK/qmcpack/issues/comments/329171559","html_url":"https://github.com/QMCPACK/qmcpack/pull/373#issuecomment-329171559","issue_url":"https://api.github.com/repos/QMCPACK/qmcpack/issues/373","id":329171559,"user":{"login":"Paul-St-Young","id":8060441,"avatar_url":"https://avatars1.githubusercontent.com/u/8060441?v=4","gravatar_id":"","url":"https://api.github.com/users/Paul-St-Young","html_url":"https://github.com/Paul-St-Young","followers_url":"https://api.github.com/users/Paul-St-Young/followers","following_url":"https://api.github.com/users/Paul-St-Young/following{/other_user}","gists_url":"https://api.github.com/users/Paul-St-Young/gists{/gist_id}","starred_url":"https://api.github.com/users/Paul-St-Young/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/Paul-St-Young/subscriptions","organizations_url":"https://api.github.com/users/Paul-St-Young/orgs","repos_url":"https://api.github.com/users/Paul-St-Young/repos","events_url":"https://api.github.com/users/Paul-St-Young/events{/privacy}","received_events_url":"https://api.github.com/users/Paul-St-Young/received_events","type":"User","site_admin":false},"created_at":"2017-09-13T13:42:16Z","updated_at":"2017-09-13T13:42:16Z","author_association":"CONTRIBUTOR","body":"@prckent I would love to have squashed the bug, but I have no idea what was causing segmentation faults when I tried to call the new spline routines as I discussed with @ye-luo.\r\n\r\nIn terms of the test binary, I would prefer to keep it as a file. I generated it using a custom version of QE which removes the cusps from the DFT orbitals. Given that we already have 60MB worth of pwscf.pwscf.h5 files in the test folder, I do not think another 440KB (0.73% increase) is so bad. In comparison, the wavefunction file for bccH_1x1x1 is 3.1 MB. \r\n"}}
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