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32e2afca90
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Using Intel IPP for sorting
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2021-05-31 01:49:34 +02:00 |
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4fd0626557
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Merge branch 'master' into dev
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2021-05-30 22:34:36 +02:00 |
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f543d386a9
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Fix minor bug in multi-state PT2
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2021-05-17 15:08:44 +02:00 |
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cfd41fc13d
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Modify exc degree in cipsi
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2021-04-29 14:43:02 +02:00 |
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b53bfe5e4c
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Only singlets work with S2
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2021-04-17 02:15:34 +02:00 |
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7d39c58ea9
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Fixed get_phase_qp_to_cfg
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2021-04-17 02:03:31 +02:00 |
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d7d3afacb1
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-03-31 08:50:23 +02:00 |
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882d8ee350
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Improved print_energy
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2021-03-31 01:47:38 +02:00 |
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2a26476613
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Change in weights
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2021-03-12 11:42:15 +01:00 |
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c604b34a0b
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Renormalized selection for CSF
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2021-02-26 18:43:38 +01:00 |
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0704eb3091
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Merge branch 'dev' into csf
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2021-02-17 23:39:22 +01:00 |
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554579492b
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Added davidson without S2
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2021-02-17 00:46:58 +01:00 |
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fb07e986c9
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Improving weights
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2021-02-11 01:03:24 +01:00 |
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091bc0e13c
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Merge branch 'dev' into csf
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2021-01-25 18:41:48 +01:00 |
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a441497098
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d-16 threshold
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2021-01-21 23:28:52 +01:00 |
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340f7076c1
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Removed += in selection
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2021-01-21 10:00:53 +01:00 |
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db8c0a33c5
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Merge branch 'dev' into csf
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2020-12-23 02:48:52 +01:00 |
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6d33e6ce81
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Moved selection_weight
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2020-12-23 02:46:27 +01:00 |
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fa2102c8d7
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Moved selection_weight
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2020-12-23 02:44:28 +01:00 |
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239ba03231
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Fixed multi-state exc_max
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2020-12-22 01:36:04 +01:00 |
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a982b0d196
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Global Replacement of 'occupation pattern' with 'configuration'
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2020-12-22 00:55:14 +01:00 |
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23a96f54ac
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Multi-state Exc_max
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2020-12-22 00:27:09 +01:00 |
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c413f07691
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Minor changes
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2020-12-15 23:46:19 +01:00 |
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957ae92776
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Comments
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2020-12-12 01:33:40 +01:00 |
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434a8f11ec
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Merge branch 'dev' into csf
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2020-12-11 00:14:00 +01:00 |
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936c3cdf22
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Added excitation_max
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2020-12-10 18:22:16 +01:00 |
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ec874e2615
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Added seniority keyword in cipsi
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2020-12-10 10:43:17 +01:00 |
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3713ca46ad
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Global Replacement of 'occupation pattern' with 'configuration'
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2020-12-08 18:44:53 +01:00 |
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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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