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98f3692f4c
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Merged scemama-master
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2017-04-20 19:18:16 +02:00 |
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Anthony Scemama
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a2750bb55c
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Revert "merge with main branch"
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2017-04-20 08:48:06 +02:00 |
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Emmanuel Giner
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03c50ebd2f
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merged with toto
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2017-04-13 16:27:08 +02:00 |
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2d9b3573b1
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Inactives deactivated in MRCC
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2017-04-13 00:47:44 +02:00 |
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11aeaa91c7
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Removed integer*2
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2017-04-12 19:50:56 +02:00 |
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Emmanuel Giner
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c289a410f7
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merged toto
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2017-03-27 15:15:46 +02:00 |
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2cd4a513dc
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Accelerated Davidson MRCC
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2017-03-23 15:41:27 +01:00 |
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Emmanuel Giner
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11172c8439
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Minor changes
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2017-03-20 17:27:23 +01:00 |
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Emmanuel Giner
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f188250b24
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merged files
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2017-03-20 16:34:57 +01:00 |
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0aadde30a0
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OMP atomic
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2017-03-06 18:55:53 +01:00 |
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eccf1ca93b
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Fixed MRCC
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2017-03-06 13:25:06 +01:00 |
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61fd771687
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-03-06 13:20:07 +01:00 |
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2edaf7acd2
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Corrected print norm in mrcc
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2017-03-06 13:20:02 +01:00 |
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8459b325ee
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Convergence mrcc
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2017-03-06 13:18:53 +01:00 |
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8a5a671e31
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Reduced error in MRCC
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2017-03-03 10:41:55 +01:00 |
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6437b08cd4
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Fixed MRCC
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2017-02-27 20:30:56 +01:00 |
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|
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97a7a48a83
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Fixed MRCC
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2017-02-27 20:29:15 +01:00 |
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|
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1977e5b3c8
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Fixed MRCC
|
2017-02-27 20:27:58 +01:00 |
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8b1d083de9
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Memory in Davidson
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2017-02-27 12:31:41 +01:00 |
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63130aa627
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Fixed travis
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2017-02-10 23:46:14 +01:00 |
|
Thomas Applencourt
|
78c47519da
|
Missing PROVIDE
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2017-01-31 16:07:41 -06:00 |
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Thomas Applencourt
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c204a890de
|
Missing PROVIDE
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2017-01-31 16:01:06 -06:00 |
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Thomas Applencourt
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22afa1ea56
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Missing PROVIDE
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2017-01-31 15:55:28 -06:00 |
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|
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fcf621e5e0
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Removed comments
|
2016-12-13 09:41:41 +01:00 |
|
Anthony Scemama
|
2b1c8cd5d8
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Merge pull request #46 from LCPQ/master
Merge LCPQ
|
2016-12-12 21:24:51 +01:00 |
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2077a310db
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Merge branch 'develop'
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2016-12-12 12:24:02 +01:00 |
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f2719e33f5
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Fixed mrcc=2
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2016-12-12 12:16:56 +01:00 |
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b9255c1a51
|
Minor changes
|
2016-12-09 15:52:55 +01:00 |
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|
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ee29506352
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Accelerated amplitudes
|
2016-12-08 22:57:31 +01:00 |
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cde801f276
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Added missing file
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2016-12-02 13:24:58 +01:00 |
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|
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366b0b66c2
|
Updated travis script
|
2016-12-02 12:07:19 +01:00 |
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07b48ef2f7
|
Updated install scripts
|
2016-12-02 12:04:38 +01:00 |
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d45d53be71
|
Trying Multi-state
|
2016-12-01 16:28:56 +01:00 |
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f9fce87440
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Removed radomization
|
2016-11-30 22:49:03 +01:00 |
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|
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eb8f1757ab
|
Accelerated MRSC2
|
2016-11-30 20:57:24 +01:00 |
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|
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e9b7135b83
|
Fixed: Bug in Davdison and Davidson_MRCC
|
2016-11-30 20:09:50 +01:00 |
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|
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222497d6ed
|
Fixed Travis
|
2016-11-30 18:53:13 +01:00 |
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|
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13c1b5d47c
|
Restored symmetrization
|
2016-11-30 11:32:40 +01:00 |
|
Emmanuel Giner
|
a946fc615b
|
Beginning to merge MRCC and MRPT
|
2016-11-29 16:48:24 +01:00 |
|
Emmanuel Giner
|
38ccfc0cf1
|
Trying do really fo sin free multiple excitations
|
2016-11-28 14:51:12 +01:00 |
|
Emmanuel Giner
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8c6bb03a23
|
Fixed the perturbation with psi_ref instead of psi_det
|
2016-11-25 23:07:45 +01:00 |
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|
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94d7aed238
|
Changed symmetrization of H_mrcc
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2016-11-21 23:17:43 +01:00 |
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|
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c11dfed16b
|
Improved convergence of multi-state
|
2016-11-21 21:42:28 +01:00 |
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|
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ae7e9361b9
|
Improved convergence of multi-state
|
2016-11-21 21:25:38 +01:00 |
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|
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f2fdcb379d
|
Single state diagonalization in MRCC
|
2016-11-20 22:55:10 +01:00 |
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|
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7f9d19346e
|
Fixed compilation
|
2016-11-20 22:46:10 +01:00 |
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|
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fe11f2bace
|
Improved state following
|
2016-11-19 00:39:02 +01:00 |
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|
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9a06b970de
|
State following OK
|
2016-11-18 22:22:46 +01:00 |
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|
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1446bf9ace
|
Cleaned Davidson
|
2016-11-18 22:08:08 +01:00 |
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|
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8c93d3b1a8
|
State following seems to work
|
2016-11-18 21:31:55 +01:00 |
|
