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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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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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d1efe67e5a
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Working on f12.
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2019-05-07 17:00:44 +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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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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99f5fe0aef
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F12 matrix built as a stream
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2019-03-25 16:50:36 +01:00 |
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e63bec19d1
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Fixed expo_s and gamma
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2019-03-25 15:47:44 +01:00 |
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7fbab4236f
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F12 seems ok
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2019-03-25 15:20:01 +01:00 |
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075455fc9c
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Fixed bug in F12 integrals
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2019-03-25 10:54:23 +01:00 |
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e21aea2b16
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Merged
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2019-03-25 09:17:13 +01:00 |
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0a6b8e30a4
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Fixed f12 integrals
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2019-03-23 14:54:59 +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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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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98d213a0ad
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CAS+EN2 works for multiple determinants
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2019-03-19 15:05:58 +01:00 |
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bb0b52f4ea
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F12 integrals
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2019-03-13 22:02:08 +01:00 |
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56839c3332
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Added Zero_m_parameters
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2019-03-12 14:07:59 +01:00 |
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8bfee5f8cf
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Cleaned TwoElectronRRVectorized.ml
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2019-03-12 13:48:55 +01:00 |
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db00f8e27f
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Cleaning in TwoElectronRR.ml
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2019-03-12 13:23:26 +01:00 |
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6d78d155f4
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Added functor for Two-electron integrals
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2019-03-08 17:47:58 +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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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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4452d445f5
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Working on parallelism
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2019-02-25 14:37:20 +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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ccb4967993
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Cleaned AO Basis
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2019-02-20 18:24:44 +01:00 |
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de9ed73735
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Merge olympe.calmip.univ-toulouse.fr:/users/p18005/scemama/tmpdir/QCaml
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2019-01-15 15:18:22 +01:00 |
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e250864a19
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Minor changes
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2019-01-15 15:18:01 +01:00 |
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a194a1d61f
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Choosing MPI or not at configuration
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2019-01-15 15:17:34 +01:00 |
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881db3a586
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Better load balancing
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2018-10-23 16:11:15 +02:00 |
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56c8737019
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Optimized parallel ERI
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2018-10-23 14:37:02 +02:00 |
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1d4560418e
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Hartree-Fock is parallel
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2018-10-23 13:39:06 +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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955f9d014b
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Added tests for AOBasis
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2018-07-05 00:39:44 +02:00 |
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26bcd62db4
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Added small_core function
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2018-07-04 18:08:38 +02:00 |
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f94a5ac268
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Nuclei for T2
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2018-06-29 16:04:40 +02:00 |
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e4a3e1da97
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Fixed overflow in Boys function
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2018-06-27 13:13:59 +02:00 |
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c1a53f40e8
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Added MatrixOnBasis
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2018-06-13 19:03:42 +02:00 |
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9e5933f0d0
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Introduced AOBasis
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2018-06-13 17:49:58 +02:00 |
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d954d5ecdb
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Parallel integrals with Parmap and Zmq
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2018-06-01 14:42:47 +02:00 |
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7c7e79285a
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Parallel integrals with Parmap and Zmq
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2018-06-01 14:34:28 +02:00 |
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25b3c41c50
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Documentation
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2018-05-30 09:46:57 +02:00 |
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45d0c546ad
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Spherical works
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2018-05-30 01:15:45 +02:00 |
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57f8c0710c
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Canonical orthogonalization OK in cart. TODO: spherical.
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2018-05-28 19:58:40 +02:00 |
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17c9aef254
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Opam package
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2018-03-28 01:50:19 +02:00 |
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f4f31db614
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Changed integral storage to Float32
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2018-03-27 19:32:37 +02:00 |
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b5b6010bbf
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Introduced ShellPairCouples in ERI
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2018-03-27 19:26:32 +02:00 |
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f186b6ef1b
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Cleaning in ERI
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2018-03-27 16:42:01 +02:00 |
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