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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
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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
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2020-01-13 10:54:08 +01:00 |
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a20ec08125
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Implemented fast f12 in native code
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2020-01-12 00:00:01 +01:00 |
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c0080617ab
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Fixed bytecode C binding
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2019-12-03 12:25:31 +01:00 |
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a03cf66eab
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Working on nb
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2019-12-03 09:13:57 +01:00 |
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bb8654b17c
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Debugging
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2019-11-20 16:42:28 +01:00 |
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08e41378dd
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Rephasing
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2019-11-14 10:58:57 +01:00 |
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61ba79ee59
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Added three-e contrbutions
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2019-11-04 23:51:47 +01:00 |
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286bcaba5a
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Cleaned code
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2019-10-14 14:16:28 +02:00 |
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dd98ac29fc
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FCIF12 OK
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2019-10-10 02:01:17 +02:00 |
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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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48939ed7cf
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Fixed open shells CAS
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2019-03-23 15:54:46 +01:00 |
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3874dd1d95
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Moved 4-idx into FourIndex.mli
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2019-03-21 00:44:10 +01:00 |
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0bae2bc9d1
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Parallelized PT2
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2019-03-20 23:10:53 +01:00 |
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4c5bade8fb
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CAS+EN2 in the presence of auxiliary basis OK
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2019-03-20 19:18:36 +01:00 |
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e7780804bf
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CAS+EN OK
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2019-03-18 23:38:01 +01:00 |
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2c8a303e40
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Added MP2
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2019-03-18 12:41:32 +01:00 |
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b72a1e251e
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Added Hartree-Fock guess with projection
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2019-03-04 19:01:54 +01:00 |
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58e1be95e5
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Parallelized FCI and 4idx
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2019-03-02 18:50:12 +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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56e146f790
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Open-shell FCI OK
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2019-02-26 12:47:23 +01:00 |
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b83b23913e
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ROHF OK
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2019-02-26 12:05:14 +01:00 |
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4452d445f5
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Working on parallelism
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2019-02-25 14:37:20 +01:00 |
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ecf61058f9
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S2 is programmed in CI
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2019-02-22 19:19:11 +01:00 |
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f2794fa54e
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FCI OK
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2019-02-22 00:18:32 +01:00 |
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47691d0a0a
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Determinant space OK
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2019-02-20 19:43:16 +01:00 |
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e634e84e87
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Spindet_space ok with frozen core
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2019-02-20 18:28:03 +01:00 |
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ccb4967993
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Cleaned AO Basis
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2019-02-20 18:24:44 +01:00 |
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8454863e91
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Cleaned simulation
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2019-02-20 18:15:15 +01:00 |
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b858e8a4b8
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Added Anderson's algorithm
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2019-02-19 17:36:07 +01:00 |
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883e369b4e
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Fixed 4-idx
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2018-08-05 00:31:48 +02:00 |
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9ff27d2639
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Added sign in determinants
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2018-07-20 19:02:56 +02:00 |
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4f41af9e31
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Four-idx transformation
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2018-07-20 16:10:20 +02:00 |
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