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0094b36c86
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Changed sign of exchange matrix
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2020-04-20 02:06:49 +02:00 |
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9660eed87f
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Preparing tests for Erf integrals
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2020-03-26 16:24:41 +01:00 |
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be8b2d8b2b
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Fixed DIIS
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2019-12-05 15:10:14 +01:00 |
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acb2314be4
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Adapt for Notebooks
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2019-12-02 14:58:48 +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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72307bcec8
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[@tailcall] statements
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2019-09-10 18:39:14 +02:00 |
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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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aec8128889
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Better guess
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2019-03-05 01:12:13 +01:00 |
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c9c039c2fe
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Improved Huckel guess
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2019-03-05 00:55:08 +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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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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9a46fe36a4
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Sparse vectors
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2019-02-27 21:28:56 +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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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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8454863e91
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Cleaned simulation
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2019-02-20 18:15:15 +01:00 |
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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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125e5dac4c
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Introduced Alcotest
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2018-07-04 20:24:57 +02:00 |
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4dec632e5a
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Introduced difference of Fock matrices for SCF convergence
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2018-07-04 19:23:19 +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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9e5933f0d0
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Introduced AOBasis
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2018-06-13 17:49:58 +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
|
2018-05-31 17:48:54 +02:00 |
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3482e02695
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Working on DIIS
|
2018-05-31 16:46:45 +02:00 |
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