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0e34c3adca
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Separated 4, 3 and 2-idx integrals
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2019-04-05 14:36:47 +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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e64e6c73dc
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Parallel and single-core give exact same result
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2019-04-04 14:35:13 +02:00 |
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e56e01197d
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Minor changes
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2019-04-04 13:14:01 +02:00 |
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1a4677dc19
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4-idx node-only
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2019-04-04 09:14:15 +02:00 |
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72422d84b5
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Updated configure
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2019-04-04 00:38:57 +02:00 |
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1933e560d2
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Updated configure
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2019-04-04 00:38:05 +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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5bd2edde7b
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Fixed SharedMemory
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2019-04-01 16:05:43 +02:00 |
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dce6e3fb66
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Added SharedMemory
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2019-04-01 15:21:22 +02:00 |
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4a6f23dcdd
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Added SharedMemory
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2019-04-01 15:20:17 +02:00 |
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db70b22629
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Prepared inter-node
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2019-03-29 23:39:47 +01:00 |
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0897beabd5
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Added Node module in parallel
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2019-03-29 23:15:57 +01:00 |
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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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33387b6c24
|
Memory mapped 4idx
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2019-03-29 17:38:19 +01:00 |
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2342f15b5f
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Broadcast for large arrays
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2019-03-28 23:38:15 +01:00 |
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0321b53ec3
|
F12CI with parallel dressing
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2019-03-28 10:32:54 +01:00 |
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f77b7f07d5
|
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
|
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 |
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99f5fe0aef
|
F12 matrix built as a stream
|
2019-03-25 16:50:36 +01:00 |
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e63bec19d1
|
Fixed expo_s and gamma
|
2019-03-25 15:47:44 +01:00 |
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7fbab4236f
|
F12 seems ok
|
2019-03-25 15:20:01 +01:00 |
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075455fc9c
|
Fixed bug in F12 integrals
|
2019-03-25 10:54:23 +01:00 |
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e21aea2b16
|
Merged
|
2019-03-25 09:17:13 +01:00 |
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48939ed7cf
|
Fixed open shells CAS
|
2019-03-23 15:54:46 +01:00 |
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|
|
0a6b8e30a4
|
Fixed f12 integrals
|
2019-03-23 14:54:59 +01:00 |
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|
|
494b0a2e3c
|
Searching bug in CAS+EN2
|
2019-03-23 01:06:38 +01:00 |
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|
|
2735688efe
|
Davidson F12CI OK
|
2019-03-22 23:42:35 +01:00 |
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|
|
b40a9b8db8
|
Working n F12
|
2019-03-22 22:42:20 +01:00 |
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|
|
29ddf41c0b
|
F12 almost working
|
2019-03-22 19:15:59 +01:00 |
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|
dc50c99b43
|
Introduced reference PT2 energy
|
2019-03-22 18:16:41 +01:00 |
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|
|
e09a9011e4
|
F12-FCI maybe works
|
2019-03-22 00:34:00 +01:00 |
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0d935ea354
|
Not working yet
|
2019-03-21 21:48:21 +01:00 |
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|
a181c0ff7b
|
F12 amplitudes programmed
|
2019-03-21 16:44:24 +01:00 |
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7633f01746
|
Added conjugate-gradient
|
2019-03-21 16:32:41 +01:00 |
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|
|
8e7107cfba
|
Working on F12
|
2019-03-21 11:02:58 +01:00 |
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|
|
3874dd1d95
|
Moved 4-idx into FourIndex.mli
|
2019-03-21 00:44:10 +01:00 |
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|
|
e226bd135e
|
Removed MPI busy waiting
|
2019-03-20 23:19:52 +01:00 |
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|
|
0bae2bc9d1
|
Parallelized PT2
|
2019-03-20 23:10:53 +01:00 |
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|
|
4c5bade8fb
|
CAS+EN2 in the presence of auxiliary basis OK
|
2019-03-20 19:18:36 +01:00 |
|
