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2d1e6672d5
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2020-03-27 18:24:08 +01:00 |
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0e2325bdf4
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Improved EN
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2020-03-27 18:20:56 +01:00 |
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ffcccba188
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map optimizations
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2020-03-26 17:43:11 +01:00 |
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cd3304aef8
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Fixed parser
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2020-02-06 11:10:18 +01:00 |
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daa408fc9c
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Improved parallelism in F12
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2020-02-05 23:32:55 +01:00 |
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a20ec08125
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Implemented fast f12 in native code
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2020-01-12 00:00:01 +01:00 |
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bb8654b17c
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Debugging
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2019-11-20 16:42:28 +01:00 |
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08e41378dd
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Rephasing
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2019-11-14 10:58:57 +01:00 |
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61ba79ee59
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Added three-e contrbutions
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2019-11-04 23:51:47 +01:00 |
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72307bcec8
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[@tailcall] statements
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2019-09-10 18:39:14 +02:00 |
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f88409bfbd
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F12 almost OK
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2019-05-27 17:35:28 +02:00 |
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a0b84249ec
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Accelerated direct FCI
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2019-04-05 10:34:47 +02:00 |
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1a9f1ac54b
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Accelerated FCI
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2019-04-04 00:28:29 +02:00 |
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34033829e4
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Working on CI
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2019-04-03 23:09:20 +02:00 |
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c2ead899d9
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Accelerated direct FCI
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2019-04-03 22:27:41 +02:00 |
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5e399dac44
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Accelerated direct FCI
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2019-04-03 22:17:20 +02:00 |
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43ee562711
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Accelerated FCI
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2019-04-03 18:46:59 +02:00 |
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4de337619f
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FCI with direct davidson
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2019-04-03 18:09:13 +02:00 |
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f00a490b5e
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Split and join matrices
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2019-04-02 14:34:37 +02:00 |
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3c3b2f14ab
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Working on CI
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2019-04-02 11:54:04 +02:00 |
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97eacaba23
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Generalized bitstrings
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2019-03-26 01:20:17 +01:00 |
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b28212a959
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Added Bitstring
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2019-03-25 19:28:38 +01:00 |
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48939ed7cf
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Fixed open shells CAS
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2019-03-23 15:54:46 +01:00 |
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0a6b8e30a4
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Fixed f12 integrals
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2019-03-23 14:54:59 +01:00 |
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494b0a2e3c
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Searching bug in CAS+EN2
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2019-03-23 01:06:38 +01:00 |
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29ddf41c0b
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F12 almost working
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2019-03-22 19:15:59 +01:00 |
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dc50c99b43
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Introduced reference PT2 energy
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2019-03-22 18:16:41 +01:00 |
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e09a9011e4
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F12-FCI maybe works
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2019-03-22 00:34:00 +01:00 |
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0d935ea354
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Not working yet
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2019-03-21 21:48:21 +01:00 |
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a181c0ff7b
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F12 amplitudes programmed
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2019-03-21 16:44:24 +01:00 |
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3874dd1d95
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Moved 4-idx into FourIndex.mli
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2019-03-21 00:44:10 +01:00 |
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0bae2bc9d1
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Parallelized PT2
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2019-03-20 23:10:53 +01:00 |
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4c5bade8fb
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CAS+EN2 in the presence of auxiliary basis OK
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2019-03-20 19:18:36 +01:00 |
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08e8b494ea
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Accelerated Haa
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2019-03-19 19:07:55 +01:00 |
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98d213a0ad
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CAS+EN2 works for multiple determinants
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2019-03-19 15:05:58 +01:00 |
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963441b434
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CAS+EN OK for 1 det
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2019-03-19 00:10:34 +01:00 |
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e7780804bf
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CAS+EN OK
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2019-03-18 23:38:01 +01:00 |
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bf3ffb652d
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PT2 is not working yet
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2019-03-18 19:17:15 +01:00 |
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2c8a303e40
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Added MP2
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2019-03-18 12:41:32 +01:00 |
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0f2285b557
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Improved arbitrary space
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2019-03-04 23:27:08 +01:00 |
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ce49b45449
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Reimplemented arbitrary space
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2019-03-03 01:43:04 +01:00 |
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cadfbb1eef
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Warn when nested parallel regions are found
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2019-03-02 19:46:03 +01:00 |
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58e1be95e5
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Parallelized FCI and 4idx
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2019-03-02 18:50:12 +01:00 |
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59a51737e7
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Reduced memory in fci
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2019-03-02 17:05:15 +01:00 |
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622650a280
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Acceleration
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2019-02-28 22:52:20 +01:00 |
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61a237c444
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Fixed typo
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2019-02-28 22:37:09 +01:00 |
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4e65d70a52
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Improved parallel
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2019-02-28 22:21:54 +01:00 |
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ac45b0b0cb
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Cleaning
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2019-02-28 19:37:54 +01:00 |
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bb677d4f3a
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Accelerated CI
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2019-02-28 19:03:01 +01:00 |
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e1aafcbd32
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spin fci
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2019-02-28 16:55:50 +01:00 |
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