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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
|
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
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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
|
2018-05-31 10:47:31 +02:00 |
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07ee916a28
|
Printing of HF MOs
|
2018-05-30 20:16:18 +02:00 |
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eb54ee8ab5
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Pretty print RHF
|
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
|
2018-05-30 01:15:45 +02:00 |
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57f8c0710c
|
Canonical orthogonalization OK in cart. TODO: spherical.
|
2018-05-28 19:58:40 +02:00 |
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9599c91959
|
Working on SphericalToCartesian
|
2018-05-09 20:02:49 +02:00 |
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17c9aef254
|
Opam package
|
2018-03-28 01:50:19 +02:00 |
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f4f31db614
|
Changed integral storage to Float32
|
2018-03-27 19:32:37 +02:00 |
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ab7abda328
|
Cleaning in ERI
|
2018-03-27 16:31:44 +02:00 |
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0face5817e
|
More functional
|
2018-03-22 00:29:14 +01:00 |
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5d73ec5144
|
ContractedAtomicShell
|
2018-03-20 14:11:31 +01:00 |
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8aaf6da208
|
Documentation and printing
|
2018-03-16 00:23:47 +01:00 |
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cc3ae9b8a3
|
Pretty printers
|
2018-03-15 15:25:49 +01:00 |
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99742b85ac
|
AngularMomentum has + and -
|
2018-03-14 21:58:55 +01:00 |
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e54a5e034a
|
Hash table for zkey_array
|
2018-03-13 18:24:00 +01:00 |
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e3d8582caa
|
documentation
|
2018-03-09 00:12:00 +01:00 |
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7d0f8efffa
|
Checks on Zkey
|
2018-03-09 00:08:12 +01:00 |
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f139be5286
|
Documentation
|
2018-03-06 18:25:54 +01:00 |
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db9aff95d3
|
Documentation
|
2018-03-03 22:29:08 +01:00 |
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|
f95d9740b6
|
Documentation
|
2018-03-03 22:13:14 +01:00 |
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|
ac3f079330
|
Working on Element.mli
|
2018-03-03 21:33:32 +01:00 |
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|
6f633fe37e
|
Zkey.mli
|
2018-03-03 21:19:50 +01:00 |
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|
|
eb2d7998e2
|
Documentation
|
2018-02-26 10:43:21 +01:00 |
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|
47a85dec71
|
CLeaning Zkey
|
2018-02-25 01:40:12 +01:00 |
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|
|
24d2eb7e47
|
Documentation
|
2018-02-25 00:53:09 +01:00 |
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|
|
8918f49302
|
Documentation
|
2018-02-24 23:57:38 +01:00 |
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|
c23821e098
|
Added HartreeFock
|
2018-02-23 18:44:31 +01:00 |
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|
e1da54cd67
|
Working on documenation
|
2018-02-23 18:41:30 +01:00 |
|
|
|
d7d018b3ea
|
Cleaning
|
2018-02-23 16:40:35 +01:00 |
|
|
|
23389acfc8
|
Hartree-Fock OK
|
2018-02-22 18:20:45 +01:00 |
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|
|
82561b2420
|
Introduced TRR for maxm>10
|
2018-02-22 01:48:30 +01:00 |
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|
90481d296b
|
TRR and Gc
|
2018-02-22 01:38:47 +01:00 |
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|
5fd94119f6
|
Working on HF
|
2018-02-21 17:06:24 +01:00 |
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|
0455da3b46
|
Nuclear repulsion
|
2018-02-20 23:54:48 +01:00 |
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|
34edda6317
|
Working {x;y;z;tot}
|
2018-02-19 17:32:44 +01:00 |
|
