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c23821e098
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Added HartreeFock
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2018-02-23 18:44:31 +01:00 |
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e1da54cd67
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Working on documenation
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2018-02-23 18:41:30 +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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738da438ea
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Tuning
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2018-02-23 15:02:23 +01:00 |
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d56f1c0ff2
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Minor changes
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2018-02-23 03:25:25 +01:00 |
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32c7c4e6c4
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Loop over m
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2018-02-23 02:02:53 +01:00 |
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fd1b05c4ec
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Removed TRR
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2018-02-23 00:58:54 +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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2ae07e13df
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Removed TRR
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2018-02-22 09:57:43 +01:00 |
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82561b2420
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Introduced TRR for maxm>10
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2018-02-22 01:48:30 +01:00 |
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90481d296b
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TRR and Gc
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2018-02-22 01:38:47 +01:00 |
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4b527c6356
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Introduced TRR
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2018-02-21 20:21:45 +01:00 |
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0207cc7497
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Cleaning in ERI
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2018-02-21 17:27:31 +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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34edda6317
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Working {x;y;z;tot}
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2018-02-19 17:32:44 +01:00 |
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27d775614f
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Cleaning
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2018-02-19 11:24:25 +01:00 |
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7b8be87bfc
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1d arrays
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2018-02-14 20:00:12 +01:00 |
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5161cd8226
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Updated keys by removing zarith
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2018-02-14 19:23:23 +01:00 |
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c430ad24c9
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Clean
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2018-02-14 18:08:43 +01:00 |
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ade45cd49d
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A lot of cleaning
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2018-02-13 17:36:25 +01:00 |
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a892f2f125
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private type
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2018-02-13 13:55:16 +01:00 |
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fe3fcd7a12
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Schwartz in VectorRR
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2018-02-12 00:56:32 +01:00 |
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cf075946e8
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Accelerated vectorized RR
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2018-02-12 00:05:33 +01:00 |
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264181ebd1
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Accelerated scalar RR
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2018-02-12 00:02:12 +01:00 |
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8c35202b29
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Accelerated scalar RR
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2018-02-11 18:51:35 +01:00 |
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bc5587c8f0
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Fixed xyz file reader
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2018-02-11 18:12:58 +01:00 |
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f17a72428b
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Indent
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2018-02-11 02:41:55 +01:00 |
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e72a88b106
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Filtered shell quartets
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2018-02-11 02:40:47 +01:00 |
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e79674ae1e
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Filtered shell quartets
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2018-02-11 02:30:19 +01:00 |
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92596d872b
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Optimized
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2018-02-11 01:25:56 +01:00 |
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1677007e48
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Better vectorization
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2018-02-11 01:06:42 +01:00 |
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03380374a1
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Better vectorization
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2018-02-11 01:05:30 +01:00 |
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58d0e65b4e
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Better vectorization
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2018-02-11 00:05:56 +01:00 |
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7415033b64
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Less allocations
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2018-02-10 23:31:37 +01:00 |
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346db83439
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Less allocations
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2018-02-10 22:19:13 +01:00 |
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943dfa9935
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Optimizations
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2018-02-10 03:37:00 +01:00 |
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9e9fe01f8d
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Removed Mat and Vec
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2018-02-10 01:53:41 +01:00 |
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032f1a0913
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Working on contraction
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2018-02-10 00:43:29 +01:00 |
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365735d111
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Working on contraction
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2018-02-09 20:18:53 +01:00 |
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5420d41503
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Removed CD.(k)
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2018-02-09 12:57:42 +01:00 |
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7bcc910edf
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Swapping of 2 electrons for HRR
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2018-02-09 10:49:27 +01:00 |
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e148515f91
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Optimized 0m
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2018-02-09 02:01:26 +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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58a5ec1abc
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Forgot file
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2018-02-09 00:42:26 +01:00 |
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730f6a9e3f
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Introduces Simulation
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2018-02-09 00:37:25 +01:00 |
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659a9a3fcf
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Working on contracted shell pairs
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2018-02-08 01:00:54 +01:00 |
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eeb4f9f52c
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Introducing contracted shell pairs
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2018-02-07 17:07:05 +01:00 |
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d7c3c9f6b7
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Introducing unique shell pairs
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2018-02-07 13:33:25 +01:00 |
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5b4d49773d
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Documentation
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2018-02-06 18:12:19 +01:00 |
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