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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
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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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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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e54a5e034a
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Hash table for zkey_array
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2018-03-13 18:24:00 +01:00 |
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e3d8582caa
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documentation
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2018-03-09 00:12:00 +01:00 |
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7d0f8efffa
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Checks on Zkey
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2018-03-09 00:08:12 +01:00 |
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f139be5286
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Documentation
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2018-03-06 18:25:54 +01:00 |
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db9aff95d3
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Documentation
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2018-03-03 22:29:08 +01:00 |
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f95d9740b6
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Documentation
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2018-03-03 22:13:14 +01:00 |
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ac3f079330
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Working on Element.mli
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2018-03-03 21:33:32 +01:00 |
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6f633fe37e
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Zkey.mli
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2018-03-03 21:19:50 +01:00 |
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eb2d7998e2
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Documentation
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2018-02-26 10:43:21 +01:00 |
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47a85dec71
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CLeaning Zkey
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2018-02-25 01:40:12 +01:00 |
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24d2eb7e47
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Documentation
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2018-02-25 00:53:09 +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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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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23389acfc8
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Hartree-Fock OK
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2018-02-22 18:20:45 +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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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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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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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
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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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