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5fcdbe12df
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Print overlap in deterministic PT2
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2020-09-03 17:21:13 +02:00 |
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8c75ad6cfa
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Prints
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2020-09-03 17:08:45 +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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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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5cb15587a2
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Fix bug in zmq_pull
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2020-08-31 15:14:58 +02:00 |
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e9f1d7576a
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Removed error from type
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2020-08-31 02:12:18 +02:00 |
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93fc49000c
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Fixed PT2
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2020-08-31 00:28:33 +02:00 |
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061e7100ca
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Removed eI
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2020-08-29 12:25:32 +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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32dd686f96
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Introduced error bars in variance and norm
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2020-08-29 00:22:48 +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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7bde6f7451
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Factorized pt2 data
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2020-08-28 15:44:00 +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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ebf49ce789
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Fixed bug in deterministic PT2 for buffer size
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2020-06-13 00:05:11 +02:00 |
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b4bbd01574
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Fixed determinstic PT2
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2020-06-12 23:45:23 +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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27369e5df8
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Commented ZMH_HWM
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2020-04-21 23:30:37 +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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d9e2024554
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Cleaning in CIPSI
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2020-03-07 11:41:08 +01:00 |
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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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0da7d27422
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-12-17 11:36:20 +01:00 |
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8a7d12efdf
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Fixed
|
2019-12-17 11:36:10 +01:00 |
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172e245543
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Fixed parallel selection with a huge nb of slaves
|
2019-12-17 11:27:35 +01:00 |
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0b2fe07290
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New selection scheme with SA, variance and rPT2
|
2019-12-17 10:54:03 +01:00 |
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2f3ce3d59a
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2019-12-02 15:01:42 +01:00 |
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cc5543d5bf
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Dynamic Davidson threshold
|
2019-11-26 10:22:07 +01:00 |
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4fa043f9af
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print
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2019-11-20 16:47:41 +01:00 |
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b9c828b6a1
|
Merge branch 'bugfix' into dev
|
2019-11-19 19:02:53 +01:00 |
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9a149e4cfb
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Fixed selection weight on slaves
|
2019-11-19 18:59:34 +01:00 |
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bca317a415
|
Optimizations
|
2019-11-19 00:07:21 +01:00 |
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08d197ebbb
|
Optimizations
|
2019-11-18 20:06:05 +01:00 |
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0f8ea82d68
|
Don't recompute 1st Davidson iteration
|
2019-11-18 15:56:26 +01:00 |
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328672f6be
|
Comments
|
2019-10-30 15:28:46 +01:00 |
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35f7b26ec5
|
Fixed bug in get_d0
|
2019-10-29 12:15:20 +01:00 |
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b7fc1b94a6
|
Fixed bug in singles
|
2019-10-29 01:22:42 +01:00 |
|
Emmanuel Giner LCT
|
294cd677f1
|
added EZFIO.cfg and test file for casscf
|
2019-10-28 16:11:23 +01:00 |
|
Emmanuel Giner LCT
|
6fb14f05a7
|
added EZFIO.cfg
|
2019-10-28 16:08:37 +01:00 |
|
Emmanuel Giner LCT
|
9ba571a910
|
removed generators bitmaks, and casscf with not continuous orbital windows is working
|
2019-10-24 19:02:42 +02:00 |
|
Emmanuel Giner LCT
|
40239f100c
|
Merge alors
|
2019-10-24 13:56:53 +02:00 |
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