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b3383ac523
|
Fixed overflow in Boys
|
2020-03-27 18:01:44 +01:00 |
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|
|
ffcccba188
|
map optimizations
|
2020-03-26 17:43:11 +01:00 |
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9660eed87f
|
Preparing tests for Erf integrals
|
2020-03-26 16:24:41 +01:00 |
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|
|
4e8efef264
|
Added ScreenedERI
|
2020-02-17 19:45:53 +01:00 |
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|
|
cd3304aef8
|
Fixed parser
|
2020-02-06 11:10:18 +01:00 |
|
|
|
daa408fc9c
|
Improved parallelism in F12
|
2020-02-05 23:32:55 +01:00 |
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|
|
e9d3d9a1f4
|
Added Parallel.InterNode
|
2020-01-23 17:30:01 +01:00 |
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|
|
be8b2d8b2b
|
Fixed DIIS
|
2019-12-05 15:10:14 +01:00 |
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|
|
c0080617ab
|
Fixed bytecode C binding
|
2019-12-03 12:25:31 +01:00 |
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|
|
acb2314be4
|
Adapt for Notebooks
|
2019-12-02 14:58:48 +01:00 |
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|
|
bb8654b17c
|
Debugging
|
2019-11-20 16:42:28 +01:00 |
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|
|
35e63bf4fc
|
--amend
|
2019-11-14 13:00:10 +01:00 |
|
|
|
08e41378dd
|
Rephasing
|
2019-11-14 10:58:57 +01:00 |
|
|
|
f93b2fe0a6
|
Small optimizations
|
2019-11-13 11:07:39 +01:00 |
|
|
|
61ba79ee59
|
Added three-e contrbutions
|
2019-11-04 23:51:47 +01:00 |
|
|
|
a1349ea69e
|
Changed data structure of sparse_vector
|
2019-10-24 23:08:24 +02:00 |
|
|
|
0462e19117
|
Removed duplicated code
|
2019-10-24 11:25:49 +02:00 |
|
|
|
8b49ac8f77
|
Dressed integrals in F12
|
2019-10-03 16:58:15 +02:00 |
|
|
|
72307bcec8
|
[@tailcall] statements
|
2019-09-10 18:39:14 +02:00 |
|
|
|
316a3df20d
|
Merge lpqsv26:QCaml
|
2019-08-26 22:58:50 +02:00 |
|
|
|
4cfb4cd241
|
fixed davidson in f12
|
2019-08-26 22:34:41 +02:00 |
|
|
|
16a0fbacaa
|
Merge branch 'master' of gitlab.com:scemama/QCaml
|
2019-08-21 23:16:45 +02:00 |
|
|
|
58f51dbecf
|
minor changes
|
2019-06-19 14:04:57 +02:00 |
|
|
|
91a2ec1288
|
Introduced phantom types for Bohr/Angstrom
|
2019-06-18 14:29:57 +02:00 |
|
|
|
f88409bfbd
|
F12 almost OK
|
2019-05-27 17:35:28 +02:00 |
|
|
|
ec19195a6f
|
Cholesky OK
|
2019-05-13 15:54:02 +02:00 |
|
|
|
d1efe67e5a
|
Working on f12.
|
2019-05-07 17:00:44 +02:00 |
|
|
|
dea45d7b52
|
Working on pivoted LDL
|
2019-05-07 16:59:40 +02:00 |
|
|
|
c517a6d6a5
|
Working on pivoted Cholesky
|
2019-04-12 18:48:23 +02:00 |
|
|
|
41fde2d11a
|
Added Cholesky
|
2019-04-12 17:53:00 +02:00 |
|
|
|
76627c5e95
|
Accelerated 4idx
|
2019-04-05 17:05:04 +02:00 |
|
|
|
37ccd24d3e
|
Accelerated 4idx
|
2019-04-05 16:54:38 +02:00 |
|
|
|
11367c6ff7
|
Handle at_exit with Ctrl-C
|
2019-04-05 15:53:15 +02:00 |
|
|
|
ee98fbb33a
|
Compressed integrals
|
2019-04-05 15:36:47 +02:00 |
|
|
|
0e34c3adca
|
Separated 4, 3 and 2-idx integrals
|
2019-04-05 14:36:47 +02:00 |
|
|
|
a0b84249ec
|
Accelerated direct FCI
|
2019-04-05 10:34:47 +02:00 |
|
|
|
e56e01197d
|
Minor changes
|
2019-04-04 13:14:01 +02:00 |
|
|
|
1a4677dc19
|
4-idx node-only
|
2019-04-04 09:14:15 +02:00 |
|
|
|
5e399dac44
|
Accelerated direct FCI
|
2019-04-03 22:17:20 +02:00 |
|
|
|
43ee562711
|
Accelerated FCI
|
2019-04-03 18:46:59 +02:00 |
|
|
|
4de337619f
|
FCI with direct davidson
|
2019-04-03 18:09:13 +02:00 |
|
|
|
f00a490b5e
|
Split and join matrices
|
2019-04-02 14:34:37 +02:00 |
|
|
|
3c3b2f14ab
|
Working on CI
|
2019-04-02 11:54:04 +02:00 |
|
|
|
4a6f23dcdd
|
Added SharedMemory
|
2019-04-01 15:20:17 +02:00 |
|
|
|
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 |
|
|
|
97eacaba23
|
Generalized bitstrings
|
2019-03-26 01:20:17 +01:00 |
|
|
|
b28212a959
|
Added Bitstring
|
2019-03-25 19:28:38 +01:00 |
|
|
|
dc50c99b43
|
Introduced reference PT2 energy
|
2019-03-22 18:16:41 +01:00 |
|
