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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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|
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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 |
|
|
|
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 |
|
|
|
9365e69488
|
Optimized gamma_q
|
2018-02-01 23:00:22 +01:00 |
|
|
|
91f1dacaf4
|
removed GSL dependency
|
2018-02-01 22:53:00 +01:00 |
|
|
|
d93729deff
|
gamma function from libm
|
2018-02-01 22:39:23 +01:00 |
|
|
|
daf96d567b
|
Erf
|
2018-02-01 22:19:23 +01:00 |
|
|
|
b5ee17ca3e
|
Boys
|
2018-02-01 19:10:20 +01:00 |
|
|
|
c666878dcd
|
Fast 00
|
2018-02-01 19:06:29 +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 |
|
|
|
fead8dce5b
|
Optimizations chop
|
2018-01-30 00:06:04 +01:00 |
|
|
|
b0a6353ade
|
Optimizations swap
|
2018-01-29 23:51:58 +01:00 |
|
|
|
9262688642
|
Optimizations
|
2018-01-29 23:44:48 +01:00 |
|
|
|
d4242e406e
|
Works
|
2018-01-29 15:29:38 +01:00 |
|
|
|
2d759e736e
|
Vectorized
|
2018-01-29 15:14:16 +01:00 |
|
