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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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774d977d99
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Parallel debugging
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2020-02-03 17:35:59 +01:00 |
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e493eb28cd
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Share memory for f12 arrays
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2020-01-13 10:54:08 +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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28aa42c2f9
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2019-11-14 10:59:37 +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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36800c6d79
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Fix 3e contributions
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2019-11-05 17:14:37 +01:00 |
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3b372f89e7
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Added three-e contrbutions
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2019-11-05 01:30:55 +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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286bcaba5a
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Cleaned code
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2019-10-14 14:16:28 +02:00 |
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dd98ac29fc
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FCIF12 OK
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2019-10-10 02:01:17 +02:00 |
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8b49ac8f77
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Dressed integrals in F12
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2019-10-03 16:58:15 +02:00 |
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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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4cfb4cd241
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fixed davidson in f12
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2019-08-26 22:34:41 +02:00 |
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701ac05e23
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Beryllium singlet/triplet ok
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2019-08-17 11:48:13 +02:00 |
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8f9a28f340
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Working n f12
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2019-08-05 13:24:41 +02:00 |
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5df7cecd9f
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Modified integrals
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2019-05-29 16:43:44 +02:00 |
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55b58268f8
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F12 without singles
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2019-05-29 09:04:43 +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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5289d36b76
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F12 correct
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2019-05-09 10:49:53 +02:00 |
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d1efe67e5a
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Working on f12.
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2019-05-07 17:00:44 +02:00 |
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81edd8966d
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Better error message
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2019-04-05 18:05:56 +02:00 |
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1896d9c45f
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Reduced RAM in F12
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2019-03-29 19:01:51 +01:00 |
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0321b53ec3
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F12CI with parallel dressing
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2019-03-28 10:32:54 +01:00 |
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f77b7f07d5
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Matrix product in batches
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2019-03-28 09:37:43 +01:00 |
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69faafb6f7
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FCIF12 OK for 2 electrons
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2019-03-26 18:02:22 +01:00 |
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0e34cde735
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Generalized F12
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2019-03-26 10:38:50 +01:00 |
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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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99f5fe0aef
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F12 matrix built as a stream
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2019-03-25 16:50:36 +01:00 |
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e63bec19d1
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Fixed expo_s and gamma
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2019-03-25 15:47:44 +01:00 |
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7fbab4236f
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F12 seems ok
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2019-03-25 15:20:01 +01:00 |
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075455fc9c
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Fixed bug in F12 integrals
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2019-03-25 10:54:23 +01:00 |
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e21aea2b16
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Merged
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2019-03-25 09:17:13 +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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2735688efe
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Davidson F12CI OK
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2019-03-22 23:42:35 +01:00 |
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b40a9b8db8
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Working n F12
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2019-03-22 22:42:20 +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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8e7107cfba
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Working on F12
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2019-03-21 11:02:58 +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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