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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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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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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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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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fe3fcd7a12
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Schwartz in VectorRR
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2018-02-12 00:56:32 +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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e72a88b106
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Filtered shell quartets
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2018-02-11 02:40:47 +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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365735d111
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Working on contraction
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2018-02-09 20:18:53 +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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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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f964e30098
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Removed arrays
|
2018-02-06 17:13:25 +01:00 |
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925cdf693f
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Working on Nuclear integrals
|
2018-02-03 23:26:20 +01:00 |
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c836e3a74c
|
Optim
|
2018-02-03 19:15:56 +01:00 |
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5e87c5edef
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Indentation
|
2018-02-03 19:01:30 +01:00 |
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687c023284
|
Fixed. Correct with QP
|
2018-02-03 18:53:44 +01:00 |
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e3aecbff7d
|
Merge branch 'tuples'
|
2018-02-03 18:39:14 +01:00 |
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|
d227f5929a
|
Fixed
|
2018-02-03 18:17:17 +01:00 |
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|
|
6c59ebfd05
|
Vrr OK
|
2018-02-03 17:16:14 +01:00 |
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|
6c6bcb462f
|
vrr0 OK
|
2018-02-03 17:11:26 +01:00 |
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|
|
45361068a2
|
Introducing monocentric
|
2018-02-03 16:41:29 +01:00 |
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|
c8c793db9a
|
Cleaning
|
2018-02-02 22:43:56 +01:00 |
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|
|
08df6eddec
|
Recursive Boys function + removed zerom cache
|
2018-02-02 21:55:41 +01:00 |
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7ee34f3c9f
|
Optimized hash
|
2018-02-02 21:23:33 +01:00 |
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|
94ab6f0174
|
zerom_cache
|
2018-02-02 21:14:13 +01:00 |
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|
8993c168d6
|
Introducing tuples
|
2018-02-02 11:42:40 +01:00 |
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|
49c503fa55
|
Optimization
|
2018-02-02 01:25:10 +01:00 |
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|
fb8fff6ee1
|
Optimization
|
2018-02-02 00:04:35 +01:00 |
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|
|
938e9c18fb
|
Fixed
|
2018-02-01 17:46:10 +01:00 |
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|
|
ffc2138419
|
Merge branch 'master' of lpqlx139:/home/scemama/NewQP
|
2018-02-01 17:44:19 +01:00 |
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a586ccc434
|
Fixed norm inefficiency
|
2018-02-01 17:14:34 +01:00 |
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|
|
f3d03cd424
|
Accelerated norm function
|
2018-02-01 16:09:04 +01:00 |
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|
|
148052025c
|
Array of m
|
2018-01-31 14:37:51 +01:00 |
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|
|
803fa3a0d9
|
Added print:
|
2018-01-30 22:36:17 +01:00 |
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|
|
9c9fc0a9e6
|
Small optimizations
|
2018-01-30 14:51:37 +01:00 |
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|
|
8c8ea8363a
|
Fixed
|
2018-01-24 16:34:50 +01:00 |
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|
|
5cc48e59d7
|
Accelerated HRR and VRR
|
2018-01-24 16:29:48 +01:00 |
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|
|
e9c0a8d0db
|
Working on ERI
|
2018-01-24 02:14:37 +01:00 |
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|
|
e0c0ec1353
|
Schwartz
|
2018-01-23 19:26:28 +01:00 |
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|
|
a20b22dab7
|
Preparation of Schwartz screening
|
2018-01-23 00:48:45 +01:00 |
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|
|
4a4809fc7e
|
Inserted overlap
|
2018-01-22 23:19:24 +01:00 |
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|
|
ce59acc326
|
Working on 1e integrals
|
2018-01-22 15:27:41 +01:00 |
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e4786b7765
|
Optimized Zkey
|
2018-01-20 12:10:32 +01:00 |
|
