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Commit Graph

106 Commits

Author SHA1 Message Date
cf075946e8 Accelerated vectorized RR 2018-02-12 00:05:33 +01:00
264181ebd1 Accelerated scalar RR 2018-02-12 00:02:12 +01:00
8c35202b29 Accelerated scalar RR 2018-02-11 18:51:35 +01:00
bc5587c8f0 Fixed xyz file reader 2018-02-11 18:12:58 +01:00
f17a72428b Indent 2018-02-11 02:41:55 +01:00
e72a88b106 Filtered shell quartets 2018-02-11 02:40:47 +01:00
e79674ae1e Filtered shell quartets 2018-02-11 02:30:19 +01:00
92596d872b Optimized 2018-02-11 01:25:56 +01:00
1677007e48 Better vectorization 2018-02-11 01:06:42 +01:00
03380374a1 Better vectorization 2018-02-11 01:05:30 +01:00
58d0e65b4e Better vectorization 2018-02-11 00:05:56 +01:00
7415033b64 Less allocations 2018-02-10 23:31:37 +01:00
346db83439 Less allocations 2018-02-10 22:19:13 +01:00
943dfa9935 Optimizations 2018-02-10 03:37:00 +01:00
9e9fe01f8d Removed Mat and Vec 2018-02-10 01:53:41 +01:00
032f1a0913 Working on contraction 2018-02-10 00:43:29 +01:00
365735d111 Working on contraction 2018-02-09 20:18:53 +01:00
5420d41503 Removed CD.(k) 2018-02-09 12:57:42 +01:00
7bcc910edf Swapping of 2 electrons for HRR 2018-02-09 10:49:27 +01:00
e148515f91 Optimized 0m 2018-02-09 02:01:26 +01:00
6e2c5130ca Optimized Incomplete Gamma 2018-02-09 01:32:07 +01:00
58a5ec1abc Forgot file 2018-02-09 00:42:26 +01:00
730f6a9e3f Introduces Simulation 2018-02-09 00:37:25 +01:00
659a9a3fcf Working on contracted shell pairs 2018-02-08 01:00:54 +01:00
eeb4f9f52c Introducing contracted shell pairs 2018-02-07 17:07:05 +01:00
d7c3c9f6b7 Introducing unique shell pairs 2018-02-07 13:33:25 +01:00
5b4d49773d Documentation 2018-02-06 18:12:19 +01:00
8b1b260c90 All one- and two- electron integrals OK 2018-02-06 17:39:14 +01:00
f964e30098 Removed arrays 2018-02-06 17:13:25 +01:00
cccf8d40b0 Fixed Overlap 2018-02-06 16:33:28 +01:00
666a4f4f69 Fixed ERI 2018-02-06 15:49:17 +01:00
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