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acb2314be4
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Adapt for Notebooks
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2019-12-02 14:58:48 +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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35e63bf4fc
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--amend
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2019-11-14 13:00:10 +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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f93b2fe0a6
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Small optimizations
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2019-11-13 11:07:39 +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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a1349ea69e
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Changed data structure of sparse_vector
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2019-10-24 23:08:24 +02:00 |
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0462e19117
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Removed duplicated code
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2019-10-24 11:25:49 +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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316a3df20d
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Merge lpqsv26:QCaml
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2019-08-26 22:58:50 +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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16a0fbacaa
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2019-08-21 23:16:45 +02:00 |
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58f51dbecf
|
minor changes
|
2019-06-19 14:04:57 +02:00 |
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91a2ec1288
|
Introduced phantom types for Bohr/Angstrom
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2019-06-18 14:29:57 +02:00 |
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f88409bfbd
|
F12 almost OK
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2019-05-27 17:35:28 +02:00 |
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ec19195a6f
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Cholesky OK
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2019-05-13 15:54:02 +02:00 |
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d1efe67e5a
|
Working on f12.
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2019-05-07 17:00:44 +02:00 |
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dea45d7b52
|
Working on pivoted LDL
|
2019-05-07 16:59:40 +02:00 |
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c517a6d6a5
|
Working on pivoted Cholesky
|
2019-04-12 18:48:23 +02:00 |
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41fde2d11a
|
Added Cholesky
|
2019-04-12 17:53:00 +02:00 |
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76627c5e95
|
Accelerated 4idx
|
2019-04-05 17:05:04 +02:00 |
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|
37ccd24d3e
|
Accelerated 4idx
|
2019-04-05 16:54:38 +02:00 |
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|
|
11367c6ff7
|
Handle at_exit with Ctrl-C
|
2019-04-05 15:53:15 +02:00 |
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|
ee98fbb33a
|
Compressed integrals
|
2019-04-05 15:36:47 +02:00 |
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0e34c3adca
|
Separated 4, 3 and 2-idx integrals
|
2019-04-05 14:36:47 +02:00 |
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|
a0b84249ec
|
Accelerated direct FCI
|
2019-04-05 10:34:47 +02:00 |
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|
e56e01197d
|
Minor changes
|
2019-04-04 13:14:01 +02:00 |
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|
|
1a4677dc19
|
4-idx node-only
|
2019-04-04 09:14:15 +02:00 |
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|
|
5e399dac44
|
Accelerated direct FCI
|
2019-04-03 22:17:20 +02:00 |
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|
|
43ee562711
|
Accelerated FCI
|
2019-04-03 18:46:59 +02:00 |
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|
4de337619f
|
FCI with direct davidson
|
2019-04-03 18:09:13 +02:00 |
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|
f00a490b5e
|
Split and join matrices
|
2019-04-02 14:34:37 +02:00 |
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|
|
3c3b2f14ab
|
Working on CI
|
2019-04-02 11:54:04 +02:00 |
|
|
|
4a6f23dcdd
|
Added SharedMemory
|
2019-04-01 15:20:17 +02:00 |
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|
33387b6c24
|
Memory mapped 4idx
|
2019-03-29 17:38:19 +01:00 |
|
|
|
69faafb6f7
|
FCIF12 OK for 2 electrons
|
2019-03-26 18:02:22 +01:00 |
|
|
|
0e34cde735
|
Generalized F12
|
2019-03-26 10:38:50 +01:00 |
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|
|
97eacaba23
|
Generalized bitstrings
|
2019-03-26 01:20:17 +01:00 |
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|
|
b28212a959
|
Added Bitstring
|
2019-03-25 19:28:38 +01:00 |
|
|
|
dc50c99b43
|
Introduced reference PT2 energy
|
2019-03-22 18:16:41 +01:00 |
|
|
|
e09a9011e4
|
F12-FCI maybe works
|
2019-03-22 00:34:00 +01:00 |
|
|
|
0d935ea354
|
Not working yet
|
2019-03-21 21:48:21 +01:00 |
|
|
|
a181c0ff7b
|
F12 amplitudes programmed
|
2019-03-21 16:44:24 +01:00 |
|
|
|
7633f01746
|
Added conjugate-gradient
|
2019-03-21 16:32:41 +01:00 |
|
|
|
8e7107cfba
|
Working on F12
|
2019-03-21 11:02:58 +01:00 |
|
|
|
3874dd1d95
|
Moved 4-idx into FourIndex.mli
|
2019-03-21 00:44:10 +01:00 |
|
|
|
0bae2bc9d1
|
Parallelized PT2
|
2019-03-20 23:10:53 +01:00 |
|
|
|
98d213a0ad
|
CAS+EN2 works for multiple determinants
|
2019-03-19 15:05:58 +01:00 |
|
|
|
ce49b45449
|
Reimplemented arbitrary space
|
2019-03-03 01:43:04 +01:00 |
|
