{"action":"created","comment":{"url":"https://api.github.com/repos/QMCPACK/qmcpack/pulls/comments/280954477","pull_request_review_id":233703793,"id":280954477,"node_id":"MDI0OlB1bGxSZXF1ZXN0UmV2aWV3Q29tbWVudDI4MDk1NDQ3Nw==","diff_hunk":"@@ -80,6 +83,9 @@ class LCAOrbitalBuilder : public SPOSetBuilder\n   bool putFromXML(LCAOrbitalSet& spo, xmlNodePtr coeff_ptr);\n   bool putFromH5(LCAOrbitalSet& spo, xmlNodePtr coeff_ptr);\n   bool putPBCFromH5(LCAOrbitalSet& spo, xmlNodePtr coeff_ptr);\n+  bool LoadCMatrix_cplx(LCAOrbitalSet& spo,hdf_archive hin, int neigs,int setVal,int norbs);\n+  bool LoadCMatrix(LCAOrbitalSet& spo,hdf_archive hin, int neigs,int setVal,int norbs);\n+  void EvalPhaseFactor(PosType twist);","path":"src/QMCWaveFunctions/lcao/LCAOrbitalBuilder.h","position":16,"original_position":16,"commit_id":"2a88272fea3137671f7104ab64e39f593e76d41a","original_commit_id":"2a88272fea3137671f7104ab64e39f593e76d41a","user":{"login":"ye-luo","id":1454251,"node_id":"MDQ6VXNlcjE0NTQyNTE=","avatar_url":"https://avatars2.githubusercontent.com/u/1454251?v=4","gravatar_id":"","url":"https://api.github.com/users/ye-luo","html_url":"https://github.com/ye-luo","followers_url":"https://api.github.com/users/ye-luo/followers","following_url":"https://api.github.com/users/ye-luo/following{/other_user}","gists_url":"https://api.github.com/users/ye-luo/gists{/gist_id}","starred_url":"https://api.github.com/users/ye-luo/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/ye-luo/subscriptions","organizations_url":"https://api.github.com/users/ye-luo/orgs","repos_url":"https://api.github.com/users/ye-luo/repos","events_url":"https://api.github.com/users/ye-luo/events{/privacy}","received_events_url":"https://api.github.com/users/ye-luo/received_events","type":"User","site_admin":false},"body":"Please also rename EvalPhaseFactor to EvalPeriodicImagePhaseFactors.","created_at":"2019-05-03T23:21:34Z","updated_at":"2019-05-03T23:31:04Z","html_url":"https://github.com/QMCPACK/qmcpack/pull/1578#discussion_r280954477","pull_request_url":"https://api.github.com/repos/QMCPACK/qmcpack/pulls/1578","author_association":"CONTRIBUTOR","_links":{"self":{"href":"https://api.github.com/repos/QMCPACK/qmcpack/pulls/comments/280954477"},"html":{"href":"https://github.com/QMCPACK/qmcpack/pull/1578#discussion_r280954477"},"pull_request":{"href":"https://api.github.com/repos/QMCPACK/qmcpack/pulls/1578"}}},"pull_request":{"url":"https://api.github.com/repos/QMCPACK/qmcpack/pulls/1578","id":275856963,"node_id":"MDExOlB1bGxSZXF1ZXN0Mjc1ODU2OTYz","html_url":"https://github.com/QMCPACK/qmcpack/pull/1578","diff_url":"https://github.com/QMCPACK/qmcpack/pull/1578.diff","patch_url":"https://github.com/QMCPACK/qmcpack/pull/1578.patch","issue_url":"https://api.github.com/repos/QMCPACK/qmcpack/issues/1578","number":1578,"state":"open","locked":false,"title":"LCAO complex without the phase factor","user":{"login":"anbenali","id":24738499,"node_id":"MDQ6VXNlcjI0NzM4NDk5","avatar_url":"https://avatars2.githubusercontent.com/u/24738499?v=4","gravatar_id":"","url":"https://api.github.com/users/anbenali","html_url":"https://github.com/anbenali","followers_url":"https://api.github.com/users/anbenali/followers","following_url":"https://api.github.com/users/anbenali/following{/other_user}","gists_url":"https://api.github.com/users/anbenali/gists{/gist_id}","starred_url":"https://api.github.com/users/anbenali/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/anbenali/subscriptions","organizations_url":"https://api.github.com/users/anbenali/orgs","repos_url":"https://api.github.com/users/anbenali/repos","events_url":"https://api.github.com/users/anbenali/events{/privacy}","received_events_url":"https://api.github.com/users/anbenali/received_events","type":"User","site_admin":false},"body":"This PR enables the complex build of LCAO branch with QMC_COMPLEX. \r\nThe Phase factor is however not applied yet as we do not know exactly how to handle it for now. However, if the phase factor is known to be 1 (the Gamma point case), results are correct. \r\nThis mainly enables the use of Kpoints and promitive cells with supertwists from Pyscf. \r\n\r\n-In terms of changes:\r\n\r\nConverter:\r\n- Since  the tiling is done inside the Pyscf converter, carrying the twist number in the naming of the input files does not make sens any more and was removed. \r\n- shape of NAO and NMO was fixed to close bug #1422 \r\n- Coordinate of supertwist passed to HDF5 and compared against twist tag in xml Input\r\n- Data stored under SuperTwist instead of Kpoint0 (backwards compatibility for molecules preserved)\r\n- Remove abort in converter if Wavefunction is complex. Instead puts IsComplex Flag to True and stores Imaginary part of the WF in a Real array.\r\n\r\nQMCPACK:\r\n- Reading Real Coeff Matrix and Complex Coeff Matrix from two function that should be templated into one function with specialization. \r\n\r\n- Passing parameters (PBCimages, twist) to evalV and evalVGH, in prevision of the application of the phase factor. \r\n- Creating a fiunction in the builder evaluating exp(ik.g) where k is the supertwist and g are the translation vctors (PBCImages). Not called yet as it is yet to be confirmed. \r\n\r\nTEST CASES:\r\n\r\n- Update solids H5 files with new Nomenclature (storage of all data under SuperTwist instead of KPOINT0). Since I am the only one who used production wise this branch of the code it was easier to just update examples.  data is however the same. \r\n\r\n- Change completely the diamondC_2x1x1-Gaussian_pp_kpts built using a primitive cell and 2 kpoints  with a complex wavefunction with null imaginary part. Trial wavefunction comes from HF which allows a direct comparison of accuracy using VMC and No Jastrows. \r\nTest works with the real code and complex code. \r\n\r\n\r\nThis PR cancelled the preious WIP PR.","created_at":"2019-05-03T21:36:18Z","updated_at":"2019-05-03T23:31:04Z","closed_at":null,"merged_at":null,"merge_commit_sha":"020883c8c87f2dd32bfa066daae294301f775607","assignee":{"login":"anbenali","id":24738499,"node_id":"MDQ6VXNlcjI0NzM4NDk5","avatar_url":"https://avatars2.githubusercontent.com/u/24738499?v=4","gravatar_id":"","url":"https://api.github.com/users/anbenali","html_url":"https://github.com/anbenali","followers_url":"https://api.github.com/users/anbenali/followers","following_url":"https://api.github.com/users/anbenali/following{/other_user}","gists_url":"https://api.github.com/users/anbenali/gists{/gist_id}","starred_url":"https://api.github.com/users/anbenali/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/anbenali/subscriptions","organizations_url":"https://api.github.com/users/anbenali/orgs","repos_url":"https://api.github.com/users/anbenali/repos","events_url":"https://api.github.com/users/anbenali/events{/privacy}","received_events_url":"https://api.github.com/users/anbenali/received_events","type":"User","site_admin":false},"assignees":[{"login":"anbenali","id":24738499,"node_id":"MDQ6VXNlcjI0NzM4NDk5","avatar_url":"https://avatars2.githubusercontent.com/u/24738499?v=4","gravatar_id":"","url":"https://api.github.com/users/anbenali","html_url":"https://github.com/anbenali","followers_url":"https://api.github.com/users/anbenali/followers","following_url":"https://api.github.com/users/anbenali/following{/other_user}","gists_url":"https://api.github.com/users/anbenali/gists{/gist_id}","starred_url":"https://api.github.com/users/anbenali/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/anbenali/subscriptions","organizations_url":"https://api.github.com/users/anbenali/orgs","repos_url":"https://api.github.com/users/anbenali/repos","events_url":"https://api.github.com/users/anbenali/events{/privacy}","received_events_url":"https://api.github.com/users/anbenali/received_events","type":"User","site_admin":false}],"requested_reviewers":[],"requested_teams":[],"labels":[{"id":728832643,"node_id":"MDU6TGFiZWw3Mjg4MzI2NDM=","url":"https://api.github.com/repos/QMCPACK/qmcpack/labels/in%20progress","name":"in progress","color":"ededed","default":false}],"milestone":null,"commits_url":"https://api.github.com/repos/QMCPACK/qmcpack/pulls/1578/commits","review_comments_url":"https://api.github.com/repos/QMCPACK/qmcpack/pulls/1578/comments","review_comment_url":"https://api.github.com/repos/QMCPACK/qmcpack/pulls/comments{/number}","comments_url":"https://api.github.com/repos/QMCPACK/qmcpack/issues/1578/comments","statuses_url":"https://api.github.com/repos/QMCPACK/qmcpack/statuses/2a88272fea3137671f7104ab64e39f593e76d41a","head":{"label":"anbenali:LCAO-CMPL-PrePhase","ref":"LCAO-CMPL-PrePhase","sha":"2a88272fea3137671f7104ab64e39f593e76d41a","user":{"login":"anbenali","id":24738499,"node_id":"MDQ6VXNlcjI0NzM4NDk5","avatar_url":"https://avatars2.githubusercontent.com/u/24738499?v=4","gravatar_id":"","url":"https://api.github.com/users/anbenali","html_url":"https://github.com/anbenali","followers_url":"https://api.github.com/users/anbenali/followers","following_url":"https://api.github.com/users/anbenali/following{/other_user}","gists_url":"https://api.github.com/users/anbenali/gists{/gist_id}","starred_url":"https://api.github.com/users/anbenali/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/anbenali/subscriptions","organizations_url":"https://api.github.com/users/anbenali/orgs","repos_url":"https://api.github.com/users/anbenali/repos","events_url":"https://api.github.com/users/anbenali/events{/privacy}","received_events_url":"https://api.github.com/users/anbenali/received_events","type":"User","site_admin":false},"repo":{"id":80622380,"node_id":"MDEwOlJlcG9zaXRvcnk4MDYyMjM4MA==","name":"qmcpack","full_name":"anbenali/qmcpack","private":false,"owner":{"login":"anbenali","id":24738499,"node_id":"MDQ6VXNlcjI0NzM4NDk5","avatar_url":"https://avatars2.githubusercontent.com/u/24738499?v=4","gravatar_id":"","url":"https://api.github.com/users/anbenali","html_url":"https://github.com/anbenali","followers_url":"https://api.github.com/users/anbenali/followers","following_url":"https://api.github.com/users/anbenali/following{/other_user}","gists_url":"https://api.github.com/users/anbenali/gists{/gist_id}","starred_url":"https://api.github.com/users/anbenali/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/anbenali/subscriptions","organizations_url":"https://api.github.com/users/anbenali/orgs","repos_url":"https://api.github.com/users/anbenali/repos","events_url":"https://api.github.com/users/anbenali/events{/privacy}","received_events_url":"https://api.github.com/users/anbenali/received_events","type":"User","site_admin":false},"html_url":"https://github.com/anbenali/qmcpack","description":"Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids.","fork":true,"url":"https://api.github.com/repos/anbenali/qmcpack","forks_url":"https://api.github.com/repos/anbenali/qmcpack/forks","keys_url":"https://api.github.com/repos/anbenali/qmcpack/keys{/key_id}","collaborators_url":"https://api.github.com/repos/anbenali/qmcpack/collaborators{/collaborator}","teams_url":"https://api.github.com/repos/anbenali/qmcpack/teams","hooks_url":"https://api.github.com/repos/anbenali/qmcpack/hooks","issue_events_url":"https://api.github.com/repos/anbenali/qmcpack/issues/events{/number}","events_url":"https://api.github.com/repos/anbenali/qmcpack/events","assignees_url":"https://api.github.com/repos/anbenali/qmcpack/assignees{/user}","branches_url":"https://api.github.com/repos/anbenali/qmcpack/branches{/branch}","tags_url":"https://api.github.com/repos/anbenali/qmcpack/tags","blobs_url":"https://api.github.com/repos/anbenali/qmcpack/git/blobs{/sha}","git_tags_url":"https://api.github.com/repos/anbenali/qmcpack/git/tags{/sha}","git_refs_url":"https://api.github.com/repos/anbenali/qmcpack/git/refs{/sha}","trees_url":"https://api.github.com/repos/anbenali/qmcpack/git/trees{/sha}","statuses_url":"https://api.github.com/repos/anbenali/qmcpack/statuses/{sha}","languages_url":"https://api.github.com/repos/anbenali/qmcpack/languages","stargazers_url":"https://api.github.com/repos/anbenali/qmcpack/stargazers","contributors_url":"https://api.github.com/repos/anbenali/qmcpack/contributors","subscribers_url":"https://api.github.com/repos/anbenali/qmcpack/subscribers","subscription_url":"https://api.github.com/repos/anbenali/qmcpack/subscription","commits_url":"https://api.github.com/repos/anbenali/qmcpack/commits{/sha}","git_commits_url":"https://api.github.com/repos/anbenali/qmcpack/git/commits{/sha}","comments_url":"https://api.github.com/repos/anbenali/qmcpack/comments{/number}","issue_comment_url":"https://api.github.com/repos/anbenali/qmcpack/issues/comments{/number}","contents_url":"https://api.github.com/repos/anbenali/qmcpack/contents/{+path}","compare_url":"https://api.github.com/repos/anbenali/qmcpack/compare/{base}...{head}","merges_url":"https://api.github.com/repos/anbenali/qmcpack/merges","archive_url":"https://api.github.com/repos/anbenali/qmcpack/{archive_format}{/ref}","downloads_url":"https://api.github.com/repos/anbenali/qmcpack/downloads","issues_url":"https://api.github.com/repos/anbenali/qmcpack/issues{/number}","pulls_url":"https://api.github.com/repos/anbenali/qmcpack/pulls{/number}","milestones_url":"https://api.github.com/repos/anbenali/qmcpack/milestones{/number}","notifications_url":"https://api.github.com/repos/anbenali/qmcpack/notifications{?since,all,participating}","labels_url":"https://api.github.com/repos/anbenali/qmcpack/labels{/name}","releases_url":"https://api.github.com/repos/anbenali/qmcpack/releases{/id}","deployments_url":"https://api.github.com/repos/anbenali/qmcpack/deployments","created_at":"2017-02-01T13:28:17Z","updated_at":"2018-11-26T17:56:20Z","pushed_at":"2019-05-03T22:36:06Z","git_url":"git://github.com/anbenali/qmcpack.git","ssh_url":"git@github.com:anbenali/qmcpack.git","clone_url":"https://github.com/anbenali/qmcpack.git","svn_url":"https://github.com/anbenali/qmcpack","homepage":"http://www.qmcpack.org","size":185305,"stargazers_count":0,"watchers_count":0,"language":"C++","has_issues":false,"has_projects":true,"has_downloads":true,"has_wiki":true,"has_pages":false,"forks_count":0,"mirror_url":null,"archived":false,"disabled":false,"open_issues_count":0,"license":{"key":"other","name":"Other","spdx_id":"NOASSERTION","url":null,"node_id":"MDc6TGljZW5zZTA="},"forks":0,"open_issues":0,"watchers":0,"default_branch":"develop"}},"base":{"label":"QMCPACK:develop","ref":"develop","sha":"67c4591aba3c4dd0a6f986b996101412bbe51093","user":{"login":"QMCPACK","id":22754046,"node_id":"MDEyOk9yZ2FuaXphdGlvbjIyNzU0MDQ2","avatar_url":"https://avatars0.githubusercontent.com/u/22754046?v=4","gravatar_id":"","url":"https://api.github.com/users/QMCPACK","html_url":"https://github.com/QMCPACK","followers_url":"https://api.github.com/users/QMCPACK/followers","following_url":"https://api.github.com/users/QMCPACK/following{/other_user}","gists_url":"https://api.github.com/users/QMCPACK/gists{/gist_id}","starred_url":"https://api.github.com/users/QMCPACK/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/QMCPACK/subscriptions","organizations_url":"https://api.github.com/users/QMCPACK/orgs","repos_url":"https://api.github.com/users/QMCPACK/repos","events_url":"https://api.github.com/users/QMCPACK/events{/privacy}","received_events_url":"https://api.github.com/users/QMCPACK/received_events","type":"Organization","site_admin":false},"repo":{"id":78669859,"node_id":"MDEwOlJlcG9zaXRvcnk3ODY2OTg1OQ==","name":"qmcpack","full_name":"QMCPACK/qmcpack","private":false,"owner":{"login":"QMCPACK","id":22754046,"node_id":"MDEyOk9yZ2FuaXphdGlvbjIyNzU0MDQ2","avatar_url":"https://avatars0.githubusercontent.com/u/22754046?v=4","gravatar_id":"","url":"https://api.github.com/users/QMCPACK","html_url":"https://github.com/QMCPACK","followers_url":"https://api.github.com/users/QMCPACK/followers","following_url":"https://api.github.com/users/QMCPACK/following{/other_user}","gists_url":"https://api.github.com/users/QMCPACK/gists{/gist_id}","starred_url":"https://api.github.com/users/QMCPACK/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/QMCPACK/subscriptions","organizations_url":"https://api.github.com/users/QMCPACK/orgs","repos_url":"https://api.github.com/users/QMCPACK/repos","events_url":"https://api.github.com/users/QMCPACK/events{/privacy}","received_events_url":"https://api.github.com/users/QMCPACK/received_events","type":"Organization","site_admin":false},"html_url":"https://github.com/QMCPACK/qmcpack","description":"Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids.","fork":false,"url":"https://api.github.com/repos/QMCPACK/qmcpack","forks_url":"https://api.github.com/repos/QMCPACK/qmcpack/forks","keys_url":"https://api.github.com/repos/QMCPACK/qmcpack/keys{/key_id}","collaborators_url":"https://api.github.com/repos/QMCPACK/qmcpack/collaborators{/collaborator}","teams_url":"https://api.github.com/repos/QMCPACK/qmcpack/teams","hooks_url":"https://api.github.com/repos/QMCPACK/qmcpack/hooks","issue_events_url":"https://api.github.com/repos/QMCPACK/qmcpack/issues/events{/number}","events_url":"https://api.github.com/repos/QMCPACK/qmcpack/events","assignees_url":"https://api.github.com/repos/QMCPACK/qmcpack/assignees{/user}","branches_url":"https://api.github.com/repos/QMCPACK/qmcpack/branches{/branch}","tags_url":"https://api.github.com/repos/QMCPACK/qmcpack/tags","blobs_url":"https://api.github.com/repos/QMCPACK/qmcpack/git/blobs{/sha}","git_tags_url":"https://api.github.com/repos/QMCPACK/qmcpack/git/tags{/sha}","git_refs_url":"https://api.github.com/repos/QMCPACK/qmcpack/git/refs{/sha}","trees_url":"https://api.github.com/repos/QMCPACK/qmcpack/git/trees{/sha}","statuses_url":"https://api.github.com/repos/QMCPACK/qmcpack/statuses/{sha}","languages_url":"https://api.github.com/repos/QMCPACK/qmcpack/languages","stargazers_url":"https://api.github.com/repos/QMCPACK/qmcpack/stargazers","contributors_url":"https://api.github.com/repos/QMCPACK/qmcpack/contributors","subscribers_url":"https://api.github.com/repos/QMCPACK/qmcpack/subscribers","subscription_url":"https://api.github.com/repos/QMCPACK/qmcpack/subscription","commits_url":"https://api.github.com/repos/QMCPACK/qmcpack/commits{/sha}","git_commits_url":"https://api.github.com/repos/QMCPACK/qmcpack/git/commits{/sha}","comments_url":"https://api.github.com/repos/QMCPACK/qmcpack/comments{/number}","issue_comment_url":"https://api.github.com/repos/QMCPACK/qmcpack/issues/comments{/number}","contents_url":"https://api.github.com/repos/QMCPACK/qmcpack/contents/{+path}","compare_url":"https://api.github.com/repos/QMCPACK/qmcpack/compare/{base}...{head}","merges_url":"https://api.github.com/repos/QMCPACK/qmcpack/merges","archive_url":"https://api.github.com/repos/QMCPACK/qmcpack/{archive_format}{/ref}","downloads_url":"https://api.github.com/repos/QMCPACK/qmcpack/downloads","issues_url":"https://api.github.com/repos/QMCPACK/qmcpack/issues{/number}","pulls_url":"https://api.github.com/repos/QMCPACK/qmcpack/pulls{/number}","milestones_url":"https://api.github.com/repos/QMCPACK/qmcpack/milestones{/number}","notifications_url":"https://api.github.com/repos/QMCPACK/qmcpack/notifications{?since,all,participating}","labels_url":"https://api.github.com/repos/QMCPACK/qmcpack/labels{/name}","releases_url":"https://api.github.com/repos/QMCPACK/qmcpack/releases{/id}","deployments_url":"https://api.github.com/repos/QMCPACK/qmcpack/deployments","created_at":"2017-01-11T19:02:29Z","updated_at":"2019-05-03T17:24:30Z","pushed_at":"2019-05-03T22:36:07Z","git_url":"git://github.com/QMCPACK/qmcpack.git","ssh_url":"git@github.com:QMCPACK/qmcpack.git","clone_url":"https://github.com/QMCPACK/qmcpack.git","svn_url":"https://github.com/QMCPACK/qmcpack","homepage":"http://www.qmcpack.org","size":184999,"stargazers_count":85,"watchers_count":85,"language":"C++","has_issues":true,"has_projects":true,"has_downloads":true,"has_wiki":true,"has_pages":false,"forks_count":56,"mirror_url":null,"archived":false,"disabled":false,"open_issues_count":237,"license":{"key":"other","name":"Other","spdx_id":"NOASSERTION","url":null,"node_id":"MDc6TGljZW5zZTA="},"forks":56,"open_issues":237,"watchers":85,"default_branch":"develop"}},"_links":{"self":{"href":"https://api.github.com/repos/QMCPACK/qmcpack/pulls/1578"},"html":{"href":"https://github.com/QMCPACK/qmcpack/pull/1578"},"issue":{"href":"https://api.github.com/repos/QMCPACK/qmcpack/issues/1578"},"comments":{"href":"https://api.github.com/repos/QMCPACK/qmcpack/issues/1578/comments"},"review_comments":{"href":"https://api.github.com/repos/QMCPACK/qmcpack/pulls/1578/comments"},"review_comment":{"href":"https://api.github.com/repos/QMCPACK/qmcpack/pulls/comments{/number}"},"commits":{"href":"https://api.github.com/repos/QMCPACK/qmcpack/pulls/1578/commits"},"statuses":{"href":"https://api.github.com/repos/QMCPACK/qmcpack/statuses/2a88272fea3137671f7104ab64e39f593e76d41a"}},"author_association":"CONTRIBUTOR"}}
{"actor":{"display_login":"ye-luo"}}