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48f51a71ce
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Fixed Davidson
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2017-04-19 12:24:09 +02:00 |
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dd59338083
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Working on davidson
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2017-04-19 12:08:37 +02:00 |
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df95c1af1c
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Corrected memory leak in Davidson
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2017-04-18 18:22:47 +02:00 |
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ae0815bfac
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Removed CSC array
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2017-04-18 14:52:23 +02:00 |
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fd2f7f3447
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Changed defaults in Davidson
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2017-04-18 00:32:22 +02:00 |
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04e9918b90
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Davidson ZMQ OK
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2017-04-17 01:36:16 +02:00 |
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3a824d5d0a
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New Davidson OK
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2017-04-14 15:04:29 +02:00 |
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1d6593a288
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pedantic changes
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2017-04-12 19:29:21 +02:00 |
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1ae57b97f8
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Temporary fix for parallel davdison
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2017-03-25 11:56:08 +01:00 |
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feb9752ecb
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Accelerated distributed Davidson
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2017-03-01 01:19:17 +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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9ef173e058
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Amazing new things
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2017-01-18 16:06:23 +01:00 |
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cc66ed86db
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Minor changes
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2016-12-03 18:58:07 +01:00 |
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f9fce87440
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Removed radomization
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2016-11-30 22:49:03 +01:00 |
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e9b7135b83
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Fixed: Bug in Davdison and Davidson_MRCC
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2016-11-30 20:09:50 +01:00 |
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3aa10822b5
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protect itermax
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2016-11-23 22:27:10 +01:00 |
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c11dfed16b
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Improved convergence of multi-state
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2016-11-21 21:42:28 +01:00 |
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ae7e9361b9
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Improved convergence of multi-state
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2016-11-21 21:25:38 +01:00 |
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fe11f2bace
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Improved state following
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2016-11-19 00:39:02 +01:00 |
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9a06b970de
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State following OK
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2016-11-18 22:22:46 +01:00 |
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1446bf9ace
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Cleaned Davidson
|
2016-11-18 22:08:08 +01:00 |
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5e3201cea9
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Removed spin contaminants of Davidson
|
2016-11-18 15:06:33 +01:00 |
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816abadda8
|
Bug in random number
|
2016-11-16 22:08:43 +01:00 |
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3c230b42fe
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Introduced davidson_diag_hjj_sjj_mmap
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2016-11-16 10:17:37 +01:00 |
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508670f693
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Corrected bug in multi-state MRCC
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2016-11-15 18:39:44 +01:00 |
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fe54cb2675
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Introduced PT2 energy denomitator provider
|
2016-11-11 23:07:58 +01:00 |
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a1a2d88826
|
Removed ZMQ parallelization in Davidson
|
2016-11-08 16:59:29 +01:00 |
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4cd2976678
|
Fixed bug in occ_pattern
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2016-11-04 23:17:38 +01:00 |
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e8e35c8215
|
Corrected S2 bug in Davidson of MRCC
|
2016-11-04 18:03:32 +01:00 |
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45f75131f6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-04 17:34:07 +01:00 |
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225c1f607e
|
Manu changes
|
2016-11-04 17:34:05 +01:00 |
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6cea98112e
|
Corrected bug with S2 in davidson
|
2016-11-04 17:31:39 +01:00 |
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1a6caf66b5
|
Corrected print bug for excited states:
|
2016-11-02 12:12:36 +01:00 |
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8802d98849
|
wrong dimensions in s2_out
|
2016-10-27 13:49:29 +02:00 |
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4119577ae8
|
Minor changes
|
2016-10-18 22:20:46 +02:00 |
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1fe1750f90
|
Removed residual in Davdison
|
2016-10-18 21:36:45 +02:00 |
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973065319c
|
Introduced QR in Davidson
|
2016-10-18 19:29:50 +02:00 |
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c3a6b5ba6b
|
Avoid extra calculation of S2
|
2016-10-11 23:42:05 +02:00 |
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e7375d1b9a
|
Increased task sizes
|
2016-10-06 16:39:34 +02:00 |
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7ef1cf6e67
|
Put ao_overlap back into ao_basis
|
2016-10-02 23:04:20 +02:00 |
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5ada238422
|
S2 is selected by Davidson
|
2016-09-30 21:38:01 +02:00 |
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53306453c2
|
Corrected bugs in CASSD
|
2016-09-30 16:41:51 +02:00 |
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cbdc8f68d7
|
Corrected diagonalize_CI
|
2016-09-30 15:12:17 +02:00 |
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7219dda33b
|
Corrected S2 in davidson
|
2016-09-29 22:34:53 +02:00 |
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99bfb591e1
|
Forgot file
|
2016-09-27 16:28:27 +02:00 |
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