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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
|
2018-02-10 22:19:13 +01:00 |
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943dfa9935
|
Optimizations
|
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
|
Working on contraction
|
2018-02-10 00:43:29 +01:00 |
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365735d111
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Working on contraction
|
2018-02-09 20:18:53 +01:00 |
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5420d41503
|
Removed CD.(k)
|
2018-02-09 12:57:42 +01:00 |
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7bcc910edf
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Swapping of 2 electrons for HRR
|
2018-02-09 10:49:27 +01:00 |
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e148515f91
|
Optimized 0m
|
2018-02-09 02:01:26 +01:00 |
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730f6a9e3f
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Introduces Simulation
|
2018-02-09 00:37:25 +01:00 |
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659a9a3fcf
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Working on contracted shell pairs
|
2018-02-08 01:00:54 +01:00 |
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eeb4f9f52c
|
Introducing contracted shell pairs
|
2018-02-07 17:07:05 +01:00 |
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d7c3c9f6b7
|
Introducing unique shell pairs
|
2018-02-07 13:33:25 +01:00 |
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5b4d49773d
|
Documentation
|
2018-02-06 18:12:19 +01:00 |
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|
|
8b1b260c90
|
All one- and two- electron integrals OK
|
2018-02-06 17:39:14 +01:00 |
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|
f964e30098
|
Removed arrays
|
2018-02-06 17:13:25 +01:00 |
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cccf8d40b0
|
Fixed Overlap
|
2018-02-06 16:33:28 +01:00 |
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|
666a4f4f69
|
Fixed ERI
|
2018-02-06 15:49:17 +01:00 |
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|
|
2877a9d492
|
Nuclear Integrals OK
|
2018-02-06 12:02:00 +01:00 |
|
|
|
db46395e4e
|
Working on Nuc
|
2018-02-05 23:31:46 +01:00 |
|
|
|
6b83e80572
|
Working on Nuclear ints
|
2018-02-04 23:46:06 +01:00 |
|
|
|
925cdf693f
|
Working on Nuclear integrals
|
2018-02-03 23:26:20 +01:00 |
|
|
|
c836e3a74c
|
Optim
|
2018-02-03 19:15:56 +01:00 |
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|
|
5e87c5edef
|
Indentation
|
2018-02-03 19:01:30 +01:00 |
|
|
|
687c023284
|
Fixed. Correct with QP
|
2018-02-03 18:53:44 +01:00 |
|
|
|
e3aecbff7d
|
Merge branch 'tuples'
|
2018-02-03 18:39:14 +01:00 |
|
|
|
d227f5929a
|
Fixed
|
2018-02-03 18:17:17 +01:00 |
|
|
|
6c59ebfd05
|
Vrr OK
|
2018-02-03 17:16:14 +01:00 |
|
|
|
6c6bcb462f
|
vrr0 OK
|
2018-02-03 17:11:26 +01:00 |
|
|
|
45361068a2
|
Introducing monocentric
|
2018-02-03 16:41:29 +01:00 |
|
|
|
c8c793db9a
|
Cleaning
|
2018-02-02 22:43:56 +01:00 |
|
|
|
3258a2d093
|
Cleaning
|
2018-02-02 22:12:09 +01:00 |
|
|
|
08df6eddec
|
Recursive Boys function + removed zerom cache
|
2018-02-02 21:55:41 +01:00 |
|
|
|
7ee34f3c9f
|
Optimized hash
|
2018-02-02 21:23:33 +01:00 |
|
|
|
94ab6f0174
|
zerom_cache
|
2018-02-02 21:14:13 +01:00 |
|
|
|
9a8f440f7a
|
Transposed 0m
|
2018-02-02 18:51:17 +01:00 |
|
|
|
e9c25e7fe4
|
Introducing tuples in Vectorized
|
2018-02-02 12:16:29 +01:00 |
|
|
|
8993c168d6
|
Introducing tuples
|
2018-02-02 11:42:40 +01:00 |
|
|
|
b4ab7c39bd
|
Store ERI in a genarray
|
2018-02-02 10:10:05 +01:00 |
|
|
|
49c503fa55
|
Optimization
|
2018-02-02 01:25:10 +01:00 |
|
|
|
fb8fff6ee1
|
Optimization
|
2018-02-02 00:04:35 +01:00 |
|
|
|
938e9c18fb
|
Fixed
|
2018-02-01 17:46:10 +01:00 |
|
|
|
ffc2138419
|
Merge branch 'master' of lpqlx139:/home/scemama/NewQP
|
2018-02-01 17:44:19 +01:00 |
|
|
|
a586ccc434
|
Fixed norm inefficiency
|
2018-02-01 17:14:34 +01:00 |
|
|
|
f3d03cd424
|
Accelerated norm function
|
2018-02-01 16:09:04 +01:00 |
|
|
|
1aeb890aa9
|
Optimized vectorized routines
|
2018-01-31 18:18:11 +01:00 |
|
|
|
77bdf8ee41
|
Optimized vectorized routines
|
2018-01-31 15:05:01 +01:00 |
|
|
|
148052025c
|
Array of m
|
2018-01-31 14:37:51 +01:00 |
|
|
|
803fa3a0d9
|
Added print:
|
2018-01-30 22:36:17 +01:00 |
|
|
|
9c9fc0a9e6
|
Small optimizations
|
2018-01-30 14:51:37 +01:00 |
|
