{"action":"created","comment":{"url":"https://api.github.com/repos/psi4/psi4/pulls/comments/170952632","pull_request_review_id":99719281,"id":170952632,"diff_hunk":"@@ -0,0 +1,194 @@\n+#\n+# @BEGIN LICENSE\n+#\n+# Psi4: an open-source quantum chemistry software package\n+#\n+# Copyright (c) 2007-2017 The Psi4 Developers.\n+#\n+# The copyrights for code used from other parties are included in\n+# the corresponding files.\n+#\n+# This file is part of Psi4.\n+#\n+# Psi4 is free software; you can redistribute it and/or modify\n+# it under the terms of the GNU Lesser General Public License as published by\n+# the Free Software Foundation, version 3.\n+#\n+# Psi4 is distributed in the hope that it will be useful,\n+# but WITHOUT ANY WARRANTY; without even the implied warranty of\n+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the\n+# GNU Lesser General Public License for more details.\n+#\n+# You should have received a copy of the GNU Lesser General Public License along\n+# with Psi4; if not, write to the Free Software Foundation, Inc.,\n+# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.\n+#\n+# @END LICENSE\n+#\n+\"\"\"\n+List of GGA functionals\n+\"\"\"\n+\n+import copy\n+\n+\n+blyp = {\n+    \"name\": \"BLYP\",\n+    \"x_functionals\": {\"GGA_X_B88\": {}},\n+    \"c_functionals\": {\"GGA_C_LYP\": {}},\n+    \"citation\": '    P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994\\n    B. Miehlich et. al., Chem. Phys. Lett., 157(3), 200-206 1989\\n',\n+    \"description\": '    BLYP GGA Exchange-Correlation Functional\\n',\n+}\n+\n+blyp_d2 = copy.deepcopy(blyp)\n+blyp_d2[\"name\"] = \"BLYP-D2\"\n+blyp_d2[\"dispersion\"] = {\"type\": \"d2\", \"params\": {\"s6\": 1.20}}\n+\n+blyp_d3 = copy.deepcopy(blyp)\n+blyp_d3[\"name\"] = \"BLYP-D3\"\n+blyp_d3[\"dispersion\"] = {\"type\": \"d3\", \"params\": {'s6': 1.0,  's8': 1.682, 'sr6': 1.094, 'alpha6': 14.0}}\n+\n+blyp_d3bj = copy.deepcopy(blyp)\n+blyp_d3bj[\"name\"] = \"BLYP-D3BJ\"\n+blyp_d3bj[\"dispersion\"] = {\"type\": \"d3bj\", \"params\": {'s6': 1.000, 's8':  2.6996, 'a1':  0.4298, 'a2': 4.2359}}\n+\n+blyp_d3m = copy.deepcopy(blyp)\n+blyp_d3m[\"name\"] = \"BLYP-D3M\"\n+blyp_d3m[\"dispersion\"] = {\"type\": \"d3m\", \"params\": {'s6': 1.000, 's8':  1.841686, 'sr6': 1.279637, 'beta': 0.014370}}\n+\n+blyp_d3mbj = copy.deepcopy(blyp)\n+blyp_d3mbj[\"name\"] = \"BLYP-D3MBJ\"\n+blyp_d3mbj[\"dispersion\"] = {\"type\": \"d3mbj\", \"params\": {'s6': 1.000, 's8': 1.875007, 'a1': 0.448486, 'a2': 3.610679}}\n+\n+\n+\n+\n+bop = {\n+    \"name\": \"BOP\",\n+    \"x_functionals\": {\"GGA_X_B88\": {}},\n+    \"c_functionals\": {\"GGA_C_OP_B88\": {}},\n+    \"citation\": '    T. Tsuneda et. al., J. Chem. Phys. 110, 10664-10678, 1999\\n',\n+    \"description\": '    BOP GGA Exchange-Correlation Functional\\n',\n+}\n+\n+b86bpbe = {\n+    \"name\": \"B86BPBE\",\n+    \"x_functionals\": {\"GGA_X_B86_MGC\": {}},\n+    \"c_functionals\": {\"GGA_C_PBE\": {}},\n+    \"citation\": '    A. D. Becke, J. Chem. Phys. 85:7184, 1986.\\n',\n+    \"description\": '    B86BPBE GGA Exchange-Correlation Functional\\n',\n+}\n+\n+pw86pbe = {\n+    \"name\": \"PW86PBE\",\n+    \"x_functionals\": {\"GGA_X_PW86\": {}},\n+    \"c_functionals\": {\"GGA_C_PBE\": {}},\n+    \"citation\": '    J. P. Perdew and W. Yue, Phys. Rev. B 33:8800(R), 1986.\\n',\n+    \"description\": '    PW86PBE GGA Exchange-Correlation Functional\\n',\n+}\n+\n+pbe = {\n+    \"name\": \"PBE\",\n+    \"x_functionals\": {\"GGA_X_PBE\": {}},\n+    \"c_functionals\": {\"GGA_C_PBE\": {}},\n+    \"citation\": '    J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996\\n',\n+    \"description\": '    PBE GGA Exchange-Correlation Functional\\n',\n+}\n+\n+pw91 = {\n+    \"name\": \"PW91\",\n+    \"x_functionals\": {\"GGA_X_PW91\": {}},\n+    \"c_functionals\": {\"GGA_C_Pw91\": {}},\n+    \"citation\": '    J.P. Perdew et. al., Phys. Rev. B., 46(11), 6671-6687, 1992\\n',\n+    \"description\": '    PW91 GGA Exchange-Correlation Functional\\n',\n+}\n+\n+mpwpw = {\n+    \"name\": \"MPWPW\",\n+    \"x_functionals\": {\"GGA_X_mPW91\": {}},\n+    \"c_functionals\": {\"GGA_C_Pw91\": {}},\n+    \"citation\": '    C. Adamo, V. Barone, J. Chem. Phys., 108, 664, 1998\\n',\n+    \"description\": '    mPWPW GGA Exchange-Correlation Functional\\n',\n+}\n+\n+bp86 = {\n+    \"name\": \"BP86\",\n+    \"x_functionals\": {\"GGA_X_B88\": {}},\n+    \"c_functionals\": {\"GGA_C_P86\": {}},\n+    \"citation\": '   A. D. Becke, Phys. Rev. A, 38, 3098-3100, 1988\\n   J. P. Perdew, Phys. Rev. B, 33, 8822, 1986\\n',\n+    \"description\": '    BP86 GGA Exchange-Correlation Functional\\n',\n+}\n+\n+ft97 = {\n+    \"name\": \"FT97\",\n+    \"x_functionals\": {\"GGA_X_FT97_B\": {}},\n+    \"c_functionals\": {\"GGA_C_FT97\": {}},\n+    \"citation\": '    M. Filatov and W. Theil, Int. J. Quant. Chem., 62, 603-616, 1997\\n',\n+    \"description\": '   FT97 GGA Exchange-Correlation Functional\\n',\n+}\n+\n+sogga = {\n+    \"name\": \"SOGGA\",\n+    \"x_functionals\": {\"GGA_X_SOGGA\": {}},\n+    \"c_functionals\": {\"GGA_C_PBE\": {}},\n+    \"citation\": '    Y. Zhao, and D. G. Truhlar, J. Chem. Phys. 128, 184109, 2008\\n' +\n+                '    J. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865-3868, 1996\\n',\n+    \"description\": '   SOGGA Exchange + PBE Correlation Functional\\n',\n+}\n+\n+sogga11 = {\n+    \"name\": \"SOGGA11\",\n+    \"x_functionals\": {\"GGA_X_SOGGA11\": {}},\n+    \"c_functionals\": {\"GGA_C_SOGGA11\": {}},\n+    \"citation\": '    R. Peverati, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. Lett. 2, 1991-1997, 2011\\n',\n+    \"description\": '   SOGGA11 Exchange-Correlation Functional\\n',\n+}\n+\n+\n+functional_list = {\n+    \"TEST-B86BPBE\": b86bpbe,\n+    \"TEST-BLYP\": blyp,\n+    \"TEST-BLYP-D2\": blyp_d2,\n+    \"TEST-BLYP-D3\": blyp_d3,\n+    \"TEST-BLYP-D3BJ\": blyp_d3bj,\n+    \"TEST-BLYP-D3M\": blyp_d3m,\n+    \"TEST-BLYP-D3MBJ\": blyp_d3mbj,\n+    \"TEST-PW86PBE\": pw86pbe,\n+    \"TEST-PBE\": pbe,\n+    \"TEST-BP86\": bp86,\n+    \"TEST-PW91\": pw91,\n+    \"TEST-FT97\": ft97,\n+    \"TEST-BOP\": bop,\n+    \"TEST-MPWPW\": mpwpw,\n+    \"TEST-SOGGA11\": sogga11,\n+    \"TEST-SOGGA\": sogga,\n+    \"TEST-OPBE-D\"    : {\"name\": \"OPBE-D\"   , \"xc_functionals\": {\"GGA_XC_OPBE_D\"   : {}}, \"dispersion\": {\"type\": \"d3zero\", \"params\": {'s6': 1.0,  's8': 1.494, 'sr6': 1.128, 'alpha6': 14.0}}},\n+    #\"TEST-OPWLYP_D\"  : {\"name\": \"OPWLYP-D\" , \"xc_functionals\": {\"GGA_XC_OPWLYP_D\" : {}}}, # no dispersion\n+    #\"TEST-OBLYP_D\"   : {\"name\": \"OBLYP-D\"  , \"xc_functionals\": {\"GGA_XC_OBLYP_D\"  : {}}}, # no dispersion\n+    \"TEST-HCTH407P\" : {\"name\": \"HCTH/407P\", \"xc_functionals\": {\"GGA_XC_HCTH_407P\": {}}},","path":"psi4/driver/procrouting/dft_funcs/dict_gga_funcs.py","position":168,"original_position":168,"commit_id":"3479b41e051468bf15937065628e194dc2a4a768","original_commit_id":"3479b41e051468bf15937065628e194dc2a4a768","user":{"login":"PeterKraus","id":5336995,"avatar_url":"https://avatars3.githubusercontent.com/u/5336995?v=4","gravatar_id":"","url":"https://api.github.com/users/PeterKraus","html_url":"https://github.com/PeterKraus","followers_url":"https://api.github.com/users/PeterKraus/followers","following_url":"https://api.github.com/users/PeterKraus/following{/other_user}","gists_url":"https://api.github.com/users/PeterKraus/gists{/gist_id}","starred_url":"https://api.github.com/users/PeterKraus/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/PeterKraus/subscriptions","organizations_url":"https://api.github.com/users/PeterKraus/orgs","repos_url":"https://api.github.com/users/PeterKraus/repos","events_url":"https://api.github.com/users/PeterKraus/events{/privacy}","received_events_url":"https://api.github.com/users/PeterKraus/received_events","type":"User","site_admin":false},"body":"Is there a reason why you want to keep `xc_functionals` separate from the others? I basically just went through the `xc_funcs_list` and split them across the other files, so that when one looks for a hybrid there's only one place where it's defined, not two.","created_at":"2018-02-27T15:07:20Z","updated_at":"2018-02-27T15:07:21Z","html_url":"https://github.com/psi4/psi4/pull/922#discussion_r170952632","pull_request_url":"https://api.github.com/repos/psi4/psi4/pulls/922","author_association":"NONE","_links":{"self":{"href":"https://api.github.com/repos/psi4/psi4/pulls/comments/170952632"},"html":{"href":"https://github.com/psi4/psi4/pull/922#discussion_r170952632"},"pull_request":{"href":"https://api.github.com/repos/psi4/psi4/pulls/922"}},"in_reply_to_id":170931670},"pull_request":{"url":"https://api.github.com/repos/psi4/psi4/pulls/922","id":169846443,"html_url":"https://github.com/psi4/psi4/pull/922","diff_url":"https://github.com/psi4/psi4/pull/922.diff","patch_url":"https://github.com/psi4/psi4/pull/922.patch","issue_url":"https://api.github.com/repos/psi4/psi4/issues/922","number":922,"state":"open","locked":false,"title":"Dict funcs","user":{"login":"PeterKraus","id":5336995,"avatar_url":"https://avatars3.githubusercontent.com/u/5336995?v=4","gravatar_id":"","url":"https://api.github.com/users/PeterKraus","html_url":"https://github.com/PeterKraus","followers_url":"https://api.github.com/users/PeterKraus/followers","following_url":"https://api.github.com/users/PeterKraus/following{/other_user}","gists_url":"https://api.github.com/users/PeterKraus/gists{/gist_id}","starred_url":"https://api.github.com/users/PeterKraus/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/PeterKraus/subscriptions","organizations_url":"https://api.github.com/users/PeterKraus/orgs","repos_url":"https://api.github.com/users/PeterKraus/repos","events_url":"https://api.github.com/users/PeterKraus/events{/privacy}","received_events_url":"https://api.github.com/users/PeterKraus/received_events","type":"User","site_admin":false},"body":"## Description\r\nAdded a dictionary-based method for implementing density functionals. All non-dispersion versions of original functionals are working with some exceptions, the new definition of functionals has \"TEST-\" prefix for now.\r\n\r\nNot working functionals are: HF+D and HJS-B88 which do not run, HF3C for unknown reason, B97-D which should be -D2 not -D3 corrected in master.\r\n\r\nSome dispersion corrected methods already implemented - all BLYP functionals, for example.\r\n\r\nScript used for testing attached:\r\n[test.dat.txt](https://github.com/psi4/psi4/files/1735039/test.dat.txt)\r\n\r\n\r\n\r\n## Todos\r\nNotable points that this PR has either accomplished or will accomplish.\r\n* **Developer Interest**\r\n  - [ ] Fix for Issue #920 \r\n  - [ ] Easy implementation of new functionals\r\n  - [ ] LibXC parameters (ALPHA, BETA, OMEGA) now exposed to python\r\n* **User-Facing for Release Notes**\r\n  - [ ] Eventually: let user pass a dict to psi4 with custom functionals? \r\n\r\n## Questions\r\n- [ ] What do you think about the current interface?\r\n\r\n## Status\r\n- [ ] Dashparams for functionals need to be migrated too.\r\n- [ ] Ready to go - not.\r\n","created_at":"2018-02-18T19:46:15Z","updated_at":"2018-02-27T15:07:21Z","closed_at":null,"merged_at":null,"merge_commit_sha":"40ee4b3b1a407bb35e800c1e6608cd3e85a56ed9","assignee":null,"assignees":[],"requested_reviewers":[],"requested_teams":[],"labels":[],"milestone":null,"commits_url":"https://api.github.com/repos/psi4/psi4/pulls/922/commits","review_comments_url":"https://api.github.com/repos/psi4/psi4/pulls/922/comments","review_comment_url":"https://api.github.com/repos/psi4/psi4/pulls/comments{/number}","comments_url":"https://api.github.com/repos/psi4/psi4/issues/922/comments","statuses_url":"https://api.github.com/repos/psi4/psi4/statuses/3479b41e051468bf15937065628e194dc2a4a768","head":{"label":"PeterKraus:dict_funcs","ref":"dict_funcs","sha":"3479b41e051468bf15937065628e194dc2a4a768","user":{"login":"PeterKraus","id":5336995,"avatar_url":"https://avatars3.githubusercontent.com/u/5336995?v=4","gravatar_id":"","url":"https://api.github.com/users/PeterKraus","html_url":"https://github.com/PeterKraus","followers_url":"https://api.github.com/users/PeterKraus/followers","following_url":"https://api.github.com/users/PeterKraus/following{/other_user}","gists_url":"https://api.github.com/users/PeterKraus/gists{/gist_id}","starred_url":"https://api.github.com/users/PeterKraus/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/PeterKraus/subscriptions","organizations_url":"https://api.github.com/users/PeterKraus/orgs","repos_url":"https://api.github.com/users/PeterKraus/repos","events_url":"https://api.github.com/users/PeterKraus/events{/privacy}","received_events_url":"https://api.github.com/users/PeterKraus/received_events","type":"User","site_admin":false},"repo":{"id":96690850,"name":"psi4","full_name":"PeterKraus/psi4","owner":{"login":"PeterKraus","id":5336995,"avatar_url":"https://avatars3.githubusercontent.com/u/5336995?v=4","gravatar_id":"","url":"https://api.github.com/users/PeterKraus","html_url":"https://github.com/PeterKraus","followers_url":"https://api.github.com/users/PeterKraus/followers","following_url":"https://api.github.com/users/PeterKraus/following{/other_user}","gists_url":"https://api.github.com/users/PeterKraus/gists{/gist_id}","starred_url":"https://api.github.com/users/PeterKraus/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/PeterKraus/subscriptions","organizations_url":"https://api.github.com/users/PeterKraus/orgs","repos_url":"https://api.github.com/users/PeterKraus/repos","events_url":"https://api.github.com/users/PeterKraus/events{/privacy}","received_events_url":"https://api.github.com/users/PeterKraus/received_events","type":"User","site_admin":false},"private":false,"html_url":"https://github.com/PeterKraus/psi4","description":"Open-Source 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