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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
|
Working n f12
|
2019-08-05 13:24:41 +02:00 |
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5df7cecd9f
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Modified integrals
|
2019-05-29 16:43:44 +02:00 |
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e9a835d7b8
|
Missing file
|
2019-05-29 09:07:47 +02:00 |
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55b58268f8
|
F12 without singles
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2019-05-29 09:04:43 +02:00 |
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|
|
f88409bfbd
|
F12 almost OK
|
2019-05-27 17:35:28 +02:00 |
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|
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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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|
|
5289d36b76
|
F12 correct
|
2019-05-09 10:49:53 +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
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2019-04-12 18:48:23 +02:00 |
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|
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41fde2d11a
|
Added Cholesky
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2019-04-12 17:53:00 +02:00 |
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|
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81edd8966d
|
Better error message
|
2019-04-05 18:05:56 +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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|
|
e64e6c73dc
|
Parallel and single-core give exact same result
|
2019-04-04 14:35:13 +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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|
|
72422d84b5
|
Updated configure
|
2019-04-04 00:38:57 +02:00 |
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|
|
1933e560d2
|
Updated configure
|
2019-04-04 00:38:05 +02:00 |
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|
|
1a9f1ac54b
|
Accelerated FCI
|
2019-04-04 00:28:29 +02:00 |
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|
|
34033829e4
|
Working on CI
|
2019-04-03 23:09:20 +02:00 |
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|
|
c2ead899d9
|
Accelerated direct FCI
|
2019-04-03 22:27:41 +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 |
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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 |
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|
|
5bd2edde7b
|
Fixed SharedMemory
|
2019-04-01 16:05:43 +02:00 |
|
|
|
dce6e3fb66
|
Added SharedMemory
|
2019-04-01 15:21:22 +02:00 |
|
|
|
4a6f23dcdd
|
Added SharedMemory
|
2019-04-01 15:20:17 +02:00 |
|
|
|
db70b22629
|
Prepared inter-node
|
2019-03-29 23:39:47 +01:00 |
|
|
|
0897beabd5
|
Added Node module in parallel
|
2019-03-29 23:15:57 +01:00 |
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|
|
1896d9c45f
|
Reduced RAM in F12
|
2019-03-29 19:01:51 +01:00 |
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|
|
33387b6c24
|
Memory mapped 4idx
|
2019-03-29 17:38:19 +01:00 |
|
|
|
2342f15b5f
|
Broadcast for large arrays
|
2019-03-28 23:38:15 +01:00 |
|
|
|
0321b53ec3
|
F12CI with parallel dressing
|
2019-03-28 10:32:54 +01:00 |
|
|
|
f77b7f07d5
|
Matrix product in batches
|
2019-03-28 09:37:43 +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 |
|
|
|
99f5fe0aef
|
F12 matrix built as a stream
|
2019-03-25 16:50:36 +01:00 |
|
|
|
e63bec19d1
|
Fixed expo_s and gamma
|
2019-03-25 15:47:44 +01:00 |
|
|
|
7fbab4236f
|
F12 seems ok
|
2019-03-25 15:20:01 +01:00 |
|
