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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
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minor changes
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2019-06-19 14:04:57 +02:00 |
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91a2ec1288
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Introduced phantom types for Bohr/Angstrom
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2019-06-18 14:29:57 +02:00 |
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f88409bfbd
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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
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Working on f12.
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2019-05-07 17:00:44 +02:00 |
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dea45d7b52
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Working on pivoted LDL
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2019-05-07 16:59:40 +02:00 |
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c517a6d6a5
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Working on pivoted Cholesky
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2019-04-12 18:48:23 +02:00 |
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41fde2d11a
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Added Cholesky
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2019-04-12 17:53:00 +02:00 |
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76627c5e95
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Accelerated 4idx
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2019-04-05 17:05:04 +02:00 |
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37ccd24d3e
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Accelerated 4idx
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2019-04-05 16:54:38 +02:00 |
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11367c6ff7
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Handle at_exit with Ctrl-C
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2019-04-05 15:53:15 +02:00 |
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ee98fbb33a
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Compressed integrals
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2019-04-05 15:36:47 +02:00 |
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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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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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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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4a6f23dcdd
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Added SharedMemory
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2019-04-01 15:20:17 +02:00 |
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33387b6c24
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Memory mapped 4idx
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2019-03-29 17:38:19 +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
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Generalized F12
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2019-03-26 10:38:50 +01:00 |
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97eacaba23
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Generalized bitstrings
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2019-03-26 01:20:17 +01:00 |
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b28212a959
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Added Bitstring
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2019-03-25 19:28:38 +01:00 |
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dc50c99b43
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Introduced reference PT2 energy
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2019-03-22 18:16:41 +01:00 |
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e09a9011e4
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F12-FCI maybe works
|
2019-03-22 00:34:00 +01:00 |
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0d935ea354
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Not working yet
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2019-03-21 21:48:21 +01:00 |
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a181c0ff7b
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F12 amplitudes programmed
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2019-03-21 16:44:24 +01:00 |
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7633f01746
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Added conjugate-gradient
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2019-03-21 16:32:41 +01:00 |
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8e7107cfba
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Working on F12
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2019-03-21 11:02:58 +01:00 |
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3874dd1d95
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Moved 4-idx into FourIndex.mli
|
2019-03-21 00:44:10 +01:00 |
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0bae2bc9d1
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Parallelized PT2
|
2019-03-20 23:10:53 +01:00 |
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98d213a0ad
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CAS+EN2 works for multiple determinants
|
2019-03-19 15:05:58 +01:00 |
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ce49b45449
|
Reimplemented arbitrary space
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2019-03-03 01:43:04 +01:00 |
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5540db632c
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Fixed Farm
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2019-03-02 16:48:35 +01:00 |
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6e68eef645
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A lot of cleaning in HF
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2019-03-01 21:56:46 +01:00 |
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bdb547c346
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Cleaned RHF
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2019-03-01 11:47:13 +01:00 |
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04caf1930c
|
n_state
|
2019-02-28 16:08:28 +01:00 |
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7a44c8bf64
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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 |
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c5a16d0765
|
matrix vector product OK
|
2019-02-28 12:08:28 +01:00 |
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3de8e31a18
|
Sparse matrix products OK
|
2019-02-28 00:03:18 +01:00 |
|
