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ce49b45449
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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
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n_state
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2019-02-28 16:08:28 +01:00 |
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7a44c8bf64
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Improved sparse vectors
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2019-02-28 15:50:00 +01:00 |
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a976bacfdf
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Davidson with sparse matrix
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2019-02-28 12:34:07 +01:00 |
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c5a16d0765
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matrix vector product OK
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2019-02-28 12:08:28 +01:00 |
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3de8e31a18
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Sparse matrix products OK
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2019-02-28 00:03:18 +01:00 |
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2f28baf125
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Sparse matrix product OK
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2019-02-27 23:54:53 +01:00 |
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9a46fe36a4
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Sparse vectors
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2019-02-27 21:28:56 +01:00 |
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1bff2c9fcc
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Davidson works
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2019-02-27 14:56:59 +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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47691d0a0a
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Determinant space OK
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2019-02-20 19:43:16 +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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cc000f6bba
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Double excitations
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2019-02-18 19:45:41 +01:00 |
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13921fef0a
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Single/Double excitation operators
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2019-02-18 12:41:54 +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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883e369b4e
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Fixed 4-idx
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2018-08-05 00:31:48 +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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871cb2b6d8
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Accelerated SCF
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2018-07-04 18:42:26 +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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8ded68a447
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Added stream in Four_idx
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2018-06-28 14:43:24 +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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63f0b379de
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Accelerated FourIdxStorage
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2018-06-01 10:26:22 +02:00 |
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15390759f9
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Accelerated RHF
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2018-05-31 18:50:34 +02:00 |
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e81a48dc73
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Huckel guess and DIIS OK
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2018-05-31 17:48:54 +02:00 |
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3482e02695
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Working on DIIS
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2018-05-31 16:46:45 +02:00 |
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47864a9fb7
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Update DIIS.mli
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2018-05-31 10:56:01 +02:00 |
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6d783999af
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Add DIIS.mli
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2018-05-31 10:47:31 +02:00 |
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07ee916a28
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Printing of HF MOs
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2018-05-30 20:16:18 +02:00 |
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eb54ee8ab5
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Pretty print RHF
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2018-05-30 18:07:05 +02:00 |
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25b3c41c50
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Documentation
|
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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9599c91959
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Working on SphericalToCartesian
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2018-05-09 20:02:49 +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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ab7abda328
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Cleaning in ERI
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2018-03-27 16:31:44 +02:00 |
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0face5817e
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More functional
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2018-03-22 00:29:14 +01:00 |
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5d73ec5144
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ContractedAtomicShell
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2018-03-20 14:11:31 +01:00 |
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8aaf6da208
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Documentation and printing
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2018-03-16 00:23:47 +01:00 |
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cc3ae9b8a3
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Pretty printers
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2018-03-15 15:25:49 +01:00 |
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99742b85ac
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AngularMomentum has + and -
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2018-03-14 21:58:55 +01:00 |
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