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9f49da3936
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Fixed rPT2 broken in prev commit
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2020-11-08 16:15:32 +01:00 |
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b0f85476fe
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Merge branch 'dev' into features_pt2
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2020-11-07 14:35:10 +01:00 |
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862a1804a4
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Fixed Maxloc
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2020-10-24 14:11:04 +02:00 |
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b148408938
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Fixed maxloc
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2020-10-23 16:58:07 +02:00 |
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e838868181
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Fixed Schwartz and added banned-excitations
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2020-09-25 15:14:56 +02:00 |
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161517e0ea
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Using max instead of sum in pt2
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2020-09-23 19:21:19 +02:00 |
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82e4299ad6
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Introduced nxn diagonalization for PT2
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2020-09-23 18:58:07 +02:00 |
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fd7825ea74
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Changed default weight_selection to 1
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2020-09-03 16:16:16 +02:00 |
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c07232aae3
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Introduce <PT2_i|PT2_j> in PT2
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2020-09-03 11:09:25 +02:00 |
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1cbb3d2fe6
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Replaced overlap bby pt2 matrix
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2020-09-02 18:50:30 +02:00 |
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81628a6ae0
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Printing overlap
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2020-09-02 10:47:29 +02:00 |
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7b6c0e13eb
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Changed normalization in PT2
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2020-09-01 01:08:03 +02:00 |
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13abddef2d
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Orthogonalized PT2
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2020-08-31 23:31:10 +02:00 |
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02a2695827
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Removed norm2
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2020-08-31 22:39:40 +02:00 |
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622aee8bf5
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Introduced overlap
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2020-08-29 10:19:35 +02:00 |
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cf2d78fced
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Cleaned rPT2
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2020-08-28 16:21:32 +02:00 |
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e0f17d516b
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Introduced pt2_type
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2020-08-28 14:45:20 +02:00 |
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7cb492ef3c
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Norm -> Norm^2
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2020-08-23 02:07:20 +02:00 |
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d4bebb07bc
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Tuned selection
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2020-05-15 15:57:34 +02:00 |
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0776f88604
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Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20
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2020-05-15 15:26:15 +02:00 |
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18d8d45cfc
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Match PT2 instead of rPT2
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2020-05-15 15:20:54 +02:00 |
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602e9e6fe7
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Working on normf
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2020-05-11 11:17:03 +02:00 |
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7aa00c1fc3
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Changed ncsu in ccecp
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2020-05-07 00:40:26 +02:00 |
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f382a275a7
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Improved selection dynamic weights
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2020-04-22 01:56:00 +02:00 |
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a0e55498da
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Fixed never stopping FCI
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2020-04-06 00:03:59 +02:00 |
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4741f2f544
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Blanks at end of line
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2020-02-27 10:16:27 +01:00 |
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c50707568c
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New weights in selection
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2020-01-07 15:48:37 +01:00 |
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8a7d12efdf
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Fixed
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2019-12-17 11:36:10 +01:00 |
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0b2fe07290
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New selection scheme with SA, variance and rPT2
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2019-12-17 10:54:03 +01:00 |
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cc5543d5bf
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Dynamic Davidson threshold
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2019-11-26 10:22:07 +01:00 |
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bca317a415
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Optimizations
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2019-11-19 00:07:21 +01:00 |
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08d197ebbb
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Optimizations
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2019-11-18 20:06:05 +01:00 |
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0f8ea82d68
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Don't recompute 1st Davidson iteration
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2019-11-18 15:56:26 +01:00 |
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328672f6be
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Comments
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2019-10-30 15:28:46 +01:00 |
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35f7b26ec5
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Fixed bug in get_d0
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2019-10-29 12:15:20 +01:00 |
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b7fc1b94a6
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Fixed bug in singles
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2019-10-29 01:22:42 +01:00 |
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Emmanuel Giner LCT
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9ba571a910
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removed generators bitmaks, and casscf with not continuous orbital windows is working
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2019-10-24 19:02:42 +02:00 |
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Emmanuel Giner LCT
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40239f100c
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Merge alors
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2019-10-24 13:56:53 +02:00 |
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Emmanuel Giner
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e7834fa7c5
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beginning to make work
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2019-07-08 13:13:48 +02:00 |
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Emmanuel Giner
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b1c7c121b2
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working on pert rdms
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2019-07-05 15:39:27 +02:00 |
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Emmanuel Giner
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25b20651ba
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fixed compilation bugs
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2019-07-05 13:36:53 +02:00 |
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Emmanuel Giner
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fd118fcc75
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beginning to compute perturbative rdm
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2019-07-05 13:05:11 +02:00 |
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2f340f4841
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CAS-CI with no vvvv
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2019-06-24 15:32:26 +02:00 |
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c7dedf49ed
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More efficient multi-state selection
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2019-06-08 15:14:57 +02:00 |
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453cfa0b65
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Improved weights
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2019-06-05 15:07:36 +02:00 |
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04ca07a540
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Modified weighted selection for exp
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2019-06-04 18:13:52 +02:00 |
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6455b281ff
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Compiles
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2019-06-04 11:56:06 +02:00 |
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4a72ca6b12
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Added switch for multiple selection weights, including variance
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2019-06-04 11:20:00 +02:00 |
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122650e6d9
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Dynamic weights for better selection
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2019-05-27 12:08:50 +02:00 |
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eginer
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0d2a2fe327
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pseudo check of the symmetry
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2019-04-26 17:56:57 +02:00 |
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