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520e4fc1c4
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Merlin
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2020-05-05 00:29:00 +02:00 |
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28e6241346
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Working n multipole integrals
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2020-04-19 18:38:14 +02:00 |
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ffcccba188
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map optimizations
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2020-03-26 17:43:11 +01:00 |
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01b56ea5f8
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Removed Schwarz screening in f12
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2020-02-06 19:36:57 +01:00 |
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2408ef9268
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Introduce Schwarz in F12
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2020-02-06 18:56:34 +01:00 |
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cd3304aef8
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Fixed parser
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2020-02-06 11:10:18 +01:00 |
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daa408fc9c
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Improved parallelism in F12
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2020-02-05 23:32:55 +01:00 |
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6e6ef8df2d
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MPI improved and 3-electron F12 optimized
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2020-02-05 17:41:57 +01:00 |
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774d977d99
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Parallel debugging
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2020-02-03 17:35:59 +01:00 |
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b0135a48f4
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Merge branch 'master' of lpqlx139:~/QCaml
Conflicts:
MOBasis/HF12.ml
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2020-01-23 17:31:18 +01:00 |
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eabc940ab2
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Debugging
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2020-01-23 17:30:23 +01:00 |
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e9d3d9a1f4
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Added Parallel.InterNode
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2020-01-23 17:30:01 +01:00 |
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3dcaa33db6
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Fixed MPI Broadcast in FCI-f12
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2020-01-21 22:31:30 +01:00 |
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b8b1d3e1e0
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Array access optimization (4idx)
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2020-01-21 21:27:40 +01:00 |
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41cfd3e6d4
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Debug
|
2020-01-21 17:43:59 +01:00 |
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581897a08e
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Parallelization in f12
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2020-01-13 18:01:47 +01:00 |
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61ac91e572
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Added frozen-core option to run
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2020-01-13 11:39:40 +01:00 |
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e493eb28cd
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Share memory for f12 arrays
|
2020-01-13 10:54:08 +01:00 |
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a20ec08125
|
Implemented fast f12 in native code
|
2020-01-12 00:00:01 +01:00 |
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c0080617ab
|
Fixed bytecode C binding
|
2019-12-03 12:25:31 +01:00 |
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a03cf66eab
|
Working on nb
|
2019-12-03 09:13:57 +01:00 |
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bb8654b17c
|
Debugging
|
2019-11-20 16:42:28 +01:00 |
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08e41378dd
|
Rephasing
|
2019-11-14 10:58:57 +01:00 |
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61ba79ee59
|
Added three-e contrbutions
|
2019-11-04 23:51:47 +01:00 |
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286bcaba5a
|
Cleaned code
|
2019-10-14 14:16:28 +02:00 |
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dd98ac29fc
|
FCIF12 OK
|
2019-10-10 02:01:17 +02:00 |
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8b49ac8f77
|
Dressed integrals in F12
|
2019-10-03 16:58:15 +02:00 |
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72307bcec8
|
[@tailcall] statements
|
2019-09-10 18:39:14 +02:00 |
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48939ed7cf
|
Fixed open shells CAS
|
2019-03-23 15:54:46 +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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4c5bade8fb
|
CAS+EN2 in the presence of auxiliary basis OK
|
2019-03-20 19:18:36 +01:00 |
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e7780804bf
|
CAS+EN OK
|
2019-03-18 23:38:01 +01:00 |
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2c8a303e40
|
Added MP2
|
2019-03-18 12:41:32 +01:00 |
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b72a1e251e
|
Added Hartree-Fock guess with projection
|
2019-03-04 19:01:54 +01:00 |
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58e1be95e5
|
Parallelized FCI and 4idx
|
2019-03-02 18:50:12 +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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|
56e146f790
|
Open-shell FCI OK
|
2019-02-26 12:47:23 +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 |
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|
ecf61058f9
|
S2 is programmed in CI
|
2019-02-22 19:19:11 +01:00 |
|
|
|
f2794fa54e
|
FCI OK
|
2019-02-22 00:18:32 +01:00 |
|
|
|
47691d0a0a
|
Determinant space OK
|
2019-02-20 19:43:16 +01:00 |
|
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|
e634e84e87
|
Spindet_space ok with frozen core
|
2019-02-20 18:28:03 +01:00 |
|
|
|
ccb4967993
|
Cleaned AO Basis
|
2019-02-20 18:24:44 +01:00 |
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|
8454863e91
|
Cleaned simulation
|
2019-02-20 18:15:15 +01:00 |
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b858e8a4b8
|
Added Anderson's algorithm
|
2019-02-19 17:36:07 +01:00 |
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883e369b4e
|
Fixed 4-idx
|
2018-08-05 00:31:48 +02:00 |
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9ff27d2639
|
Added sign in determinants
|
2018-07-20 19:02:56 +02:00 |
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4f41af9e31
|
Four-idx transformation
|
2018-07-20 16:10:20 +02:00 |
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