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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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f93b2fe0a6
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Small optimizations
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2019-11-13 11:07:39 +01:00 |
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a1349ea69e
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Changed data structure of sparse_vector
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2019-10-24 23:08:24 +02:00 |
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0462e19117
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Removed duplicated code
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2019-10-24 11:25:49 +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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37ccd24d3e
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Accelerated 4idx
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2019-04-05 16:54:38 +02:00 |
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11367c6ff7
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Handle at_exit with Ctrl-C
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2019-04-05 15:53:15 +02:00 |
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7633f01746
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Added conjugate-gradient
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2019-03-21 16:32:41 +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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ce49b45449
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Reimplemented arbitrary space
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2019-03-03 01:43:04 +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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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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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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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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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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3482e02695
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Working on DIIS
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2018-05-31 16:46:45 +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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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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cc3ae9b8a3
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Pretty printers
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2018-03-15 15:25:49 +01:00 |
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8918f49302
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Documentation
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2018-02-24 23:57:38 +01:00 |
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d7d018b3ea
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Cleaning
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2018-02-23 16:40:35 +01:00 |
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23389acfc8
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Hartree-Fock OK
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2018-02-22 18:20:45 +01:00 |
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5fd94119f6
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Working on HF
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2018-02-21 17:06:24 +01:00 |
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0455da3b46
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Nuclear repulsion
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2018-02-20 23:54:48 +01:00 |
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6e2c5130ca
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Optimized Incomplete Gamma
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2018-02-09 01:32:07 +01:00 |
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5e87c5edef
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Indentation
|
2018-02-03 19:01:30 +01:00 |
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08df6eddec
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Recursive Boys function + removed zerom cache
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2018-02-02 21:55:41 +01:00 |
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49c503fa55
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Optimization
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2018-02-02 01:25:10 +01:00 |
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fb8fff6ee1
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Optimization
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2018-02-02 00:04:35 +01:00 |
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9365e69488
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Optimized gamma_q
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2018-02-01 23:00:22 +01:00 |
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91f1dacaf4
|
removed GSL dependency
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2018-02-01 22:53:00 +01:00 |
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d93729deff
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gamma function from libm
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2018-02-01 22:39:23 +01:00 |
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daf96d567b
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Erf
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2018-02-01 22:19:23 +01:00 |
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b5ee17ca3e
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Boys
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2018-02-01 19:10:20 +01:00 |
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c666878dcd
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Fast 00
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2018-02-01 19:06:29 +01:00 |
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4a4809fc7e
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Inserted overlap
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2018-01-22 23:19:24 +01:00 |
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60e374eb03
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ERI tested with QP -> OK
|
2018-01-19 17:45:55 +01:00 |
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73c8e48731
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Optimized ERIs
|
2018-01-19 03:14:06 +01:00 |
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932d5859fe
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General RR module
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2018-01-18 23:42:48 +01:00 |
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