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d5e7be1500
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fix scf convergence issues in RHF, UHF, ROHF and GHF
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2023-11-17 00:26:44 +01:00 |
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3e8b3ab6da
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more clean up in GHF print
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2023-11-16 19:45:02 +01:00 |
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d42dd9471f
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Merge branch 'master' of github.com:pfloos/QuAcK
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2023-11-16 19:38:50 +01:00 |
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0aabc1a5f4
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clean up S^2 GHF
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2023-11-16 19:38:32 +01:00 |
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784ccf9632
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Update README.md
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2023-11-16 17:57:05 +01:00 |
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247e887a51
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Update README.md
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2023-11-16 17:56:50 +01:00 |
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AbdAmmar
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efd001b7cf
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Merge pull request #6 from pfloos/abd
Merge pull request #5 from pfloos/master
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2023-11-16 15:53:03 +01:00 |
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AbdAmmar
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e81b78a532
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Merge pull request #5 from pfloos/master
PR
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2023-11-16 15:52:13 +01:00 |
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AbdAmmar
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3f7c1f3982
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Merge branch 'abd' into master
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2023-11-16 15:52:06 +01:00 |
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Pierre-Francois Loos
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8a92a53e7c
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latest S2 version for abd
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2023-11-16 13:51:43 +01:00 |
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Pierre-Francois Loos
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450672c825
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saving work
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2023-11-16 13:32:31 +01:00 |
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Abdallah Ammar
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d168ef88f4
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fixed conf
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2023-11-16 13:24:24 +01:00 |
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AbdAmmar
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8f6243e34e
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Merge pull request #4 from pfloos/master
PR
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2023-11-16 12:50:42 +01:00 |
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AbdAmmar
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1c422cdb19
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Merge branch 'abd' into master
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2023-11-16 12:50:34 +01:00 |
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Abdallah Ammar
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4300a2481c
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v0 of S
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2023-11-16 12:38:00 +01:00 |
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bfeb09d783
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saving work
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2023-11-15 22:32:45 +01:00 |
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7a7f3888a2
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S components for UHF
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2023-11-15 21:58:32 +01:00 |
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bf1eeb0b8e
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still working on GHF
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2023-11-15 18:00:04 +01:00 |
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11bdaf39b8
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rename print GF2
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2023-11-15 10:17:58 +01:00 |
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5ccb8ebdc5
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trying to fix collinearity test
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2023-11-15 00:52:12 +01:00 |
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d22ee6a560
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remove silly warning in print
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2023-11-14 22:00:23 +01:00 |
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Pierre-Francois Loos
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5ebe76056d
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working on collinearity test
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2023-11-14 16:57:47 +01:00 |
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Pierre-Francois Loos
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74079b2920
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do not track methods and options files
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2023-11-14 14:38:20 +01:00 |
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Pierre-Francois Loos
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aab825a4a3
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introduce default methods and options
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2023-11-14 14:37:17 +01:00 |
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Pierre-Francois Loos
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ff8557b684
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modify print in test
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2023-11-14 14:31:27 +01:00 |
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Pierre-Francois Loos
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0bb137ed57
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crGRPA
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2023-11-14 13:50:53 +01:00 |
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3318daf241
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plenty of CC for GHF reference
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2023-11-13 22:15:00 +01:00 |
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ce57b4b494
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OK with tests for now
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2023-11-13 18:43:43 +01:00 |
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594805d429
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test in GT
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2023-11-13 18:36:09 +01:00 |
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976d2b0c54
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saving work: test in GW
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2023-11-13 17:39:30 +01:00 |
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8a5e094278
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include test in many different things... work on progress
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2023-11-13 16:15:15 +01:00 |
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Abdallah Ammar
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8ba6e368fa
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added Sz, Sz^2 and S^2 for GHF
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2023-11-13 09:13:58 +01:00 |
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ae21a778c1
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add more test in HF
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2023-11-12 23:02:20 +01:00 |
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09992dba9d
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full string print in test
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2023-11-12 22:42:09 +01:00 |
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78cb8f30b4
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new molecules
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2023-11-11 23:03:11 +01:00 |
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436231df11
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introduce test in MP and RPA
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2023-11-11 23:00:00 +01:00 |
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ef528e6a3c
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rename RMP routines and fix bug
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2023-11-11 21:43:35 +01:00 |
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69b76e4a77
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script test
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2023-11-11 21:35:55 +01:00 |
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38998f07fb
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working on test
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2023-11-11 16:16:57 +01:00 |
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e67faaf935
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dump values
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2023-11-11 12:03:09 +01:00 |
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e212bd8666
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dump test routine
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2023-11-11 12:02:30 +01:00 |
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c97b609a91
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keywords test
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2023-11-11 10:21:49 +01:00 |
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a528f819b1
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introducing test in HF routines
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2023-11-11 10:21:00 +01:00 |
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ea378bf883
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test
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2023-11-10 18:47:51 +01:00 |
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b972344565
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introducing test
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2023-11-10 18:40:20 +01:00 |
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821265a7aa
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rename AOtoMO and MOtoAO
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2023-11-10 17:22:51 +01:00 |
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Pierre-Francois Loos
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717138f363
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starting cleaning up the unrestricted branch
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2023-11-10 14:37:49 +01:00 |
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ddb2ccfb54
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fix ROHF
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2023-11-09 23:23:00 +01:00 |
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de2ace91fc
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bit of cleanup in qsUGW but still bug
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2023-11-09 22:24:57 +01:00 |
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77a54456e9
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fix dipole bug in qsGW
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2023-11-09 17:38:30 +01:00 |
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