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0e34c3adca
|
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
|
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
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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
|
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
|
2019-04-02 11:54:04 +02:00 |
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4a6f23dcdd
|
Added SharedMemory
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2019-04-01 15:20:17 +02:00 |
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33387b6c24
|
Memory mapped 4idx
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2019-03-29 17:38:19 +01:00 |
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|
69faafb6f7
|
FCIF12 OK for 2 electrons
|
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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|
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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|
|
0bae2bc9d1
|
Parallelized PT2
|
2019-03-20 23:10:53 +01:00 |
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|
|
98d213a0ad
|
CAS+EN2 works for multiple determinants
|
2019-03-19 15:05:58 +01:00 |
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|
|
ce49b45449
|
Reimplemented arbitrary space
|
2019-03-03 01:43:04 +01:00 |
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|
|
5540db632c
|
Fixed Farm
|
2019-03-02 16:48:35 +01:00 |
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|
|
6e68eef645
|
A lot of cleaning in HF
|
2019-03-01 21:56:46 +01:00 |
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|
|
bdb547c346
|
Cleaned RHF
|
2019-03-01 11:47:13 +01:00 |
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|
|
04caf1930c
|
n_state
|
2019-02-28 16:08:28 +01:00 |
|
|
|
7a44c8bf64
|
Improved sparse vectors
|
2019-02-28 15:50:00 +01:00 |
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|
|
a976bacfdf
|
Davidson with sparse matrix
|
2019-02-28 12:34:07 +01:00 |
|
|
|
c5a16d0765
|
matrix vector product OK
|
2019-02-28 12:08:28 +01:00 |
|
|
|
3de8e31a18
|
Sparse matrix products OK
|
2019-02-28 00:03:18 +01:00 |
|
|
|
2f28baf125
|
Sparse matrix product OK
|
2019-02-27 23:54:53 +01:00 |
|
|
|
9a46fe36a4
|
Sparse vectors
|
2019-02-27 21:28:56 +01:00 |
|
|
|
1bff2c9fcc
|
Davidson works
|
2019-02-27 14:56:59 +01:00 |
|
|
|
b83b23913e
|
ROHF OK
|
2019-02-26 12:05:14 +01:00 |
|
|
|
4452d445f5
|
Working on parallelism
|
2019-02-25 14:37:20 +01:00 |
|
|
|
ecf61058f9
|
S2 is programmed in CI
|
2019-02-22 19:19:11 +01:00 |
|
|
|
47691d0a0a
|
Determinant space OK
|
2019-02-20 19:43:16 +01:00 |
|
|
|
8454863e91
|
Cleaned simulation
|
2019-02-20 18:15:15 +01:00 |
|
|
|
b858e8a4b8
|
Added Anderson's algorithm
|
2019-02-19 17:36:07 +01:00 |
|
|
|
cc000f6bba
|
Double excitations
|
2019-02-18 19:45:41 +01:00 |
|
|
|
13921fef0a
|
Single/Double excitation operators
|
2019-02-18 12:41:54 +01:00 |
|
|
|
e250864a19
|
Minor changes
|
2019-01-15 15:18:01 +01:00 |
|
|
|
883e369b4e
|
Fixed 4-idx
|
2018-08-05 00:31:48 +02:00 |
|
|
|
4f41af9e31
|
Four-idx transformation
|
2018-07-20 16:10:20 +02:00 |
|
|
|
955f9d014b
|
Added tests for AOBasis
|
2018-07-05 00:39:44 +02:00 |
|
|
|
871cb2b6d8
|
Accelerated SCF
|
2018-07-04 18:42:26 +02:00 |
|
|
|
26bcd62db4
|
Added small_core function
|
2018-07-04 18:08:38 +02:00 |
|
