|
|
bb0b52f4ea
|
F12 integrals
|
2019-03-13 22:02:08 +01:00 |
|
|
|
56839c3332
|
Added Zero_m_parameters
|
2019-03-12 14:07:59 +01:00 |
|
|
|
8bfee5f8cf
|
Cleaned TwoElectronRRVectorized.ml
|
2019-03-12 13:48:55 +01:00 |
|
|
|
db00f8e27f
|
Cleaning in TwoElectronRR.ml
|
2019-03-12 13:23:26 +01:00 |
|
|
|
b5b6010bbf
|
Introduced ShellPairCouples in ERI
|
2018-03-27 19:26:32 +02:00 |
|
|
|
3d7ce23182
|
Introduced atomic_shell_pair_couples
|
2018-03-21 18:54:56 +01:00 |
|
|
|
5ed5d91a9d
|
Introduced shell pair couples
|
2018-03-21 17:28:13 +01:00 |
|
|
|
a50ffd83f8
|
List of shell pairs
|
2018-03-20 19:02:58 +01:00 |
|
|
|
0da6453453
|
Cleaning
|
2018-03-20 15:16:24 +01:00 |
|
|
|
7cccb60549
|
ShellPair option
|
2018-03-15 19:35:10 +01:00 |
|
|
|
03c5d1d64a
|
Introduced PrimitiveShellPair
|
2018-03-15 18:31:58 +01:00 |
|
|
|
79f45c4aa2
|
expo
|
2018-03-15 10:35:31 +01:00 |
|
|
|
c3287c6368
|
Cleaning ContractedShellPair
|
2018-03-14 14:39:22 +01:00 |
|
|
|
786b680f40
|
ContractedShell has now a hidden type
|
2018-03-13 18:56:28 +01:00 |
|
|
|
47a85dec71
|
CLeaning Zkey
|
2018-02-25 01:40:12 +01:00 |
|
|
|
8918f49302
|
Documentation
|
2018-02-24 23:57:38 +01:00 |
|
|
|
e1da54cd67
|
Working on documenation
|
2018-02-23 18:41:30 +01:00 |
|
|
|
d7d018b3ea
|
Cleaning
|
2018-02-23 16:40:35 +01:00 |
|
|
|
d56f1c0ff2
|
Minor changes
|
2018-02-23 03:25:25 +01:00 |
|
|
|
32c7c4e6c4
|
Loop over m
|
2018-02-23 02:02:53 +01:00 |
|
|
|
2ae07e13df
|
Removed TRR
|
2018-02-22 09:57:43 +01:00 |
|
|
|
82561b2420
|
Introduced TRR for maxm>10
|
2018-02-22 01:48:30 +01:00 |
|
|
|
90481d296b
|
TRR and Gc
|
2018-02-22 01:38:47 +01:00 |
|
|
|
4b527c6356
|
Introduced TRR
|
2018-02-21 20:21:45 +01:00 |
|
|
|
0207cc7497
|
Cleaning in ERI
|
2018-02-21 17:27:31 +01:00 |
|
|
|
0455da3b46
|
Nuclear repulsion
|
2018-02-20 23:54:48 +01:00 |
|
|
|
34edda6317
|
Working {x;y;z;tot}
|
2018-02-19 17:32:44 +01:00 |
|
|
|
ade45cd49d
|
A lot of cleaning
|
2018-02-13 17:36:25 +01:00 |
|
|
|
fe3fcd7a12
|
Schwartz in VectorRR
|
2018-02-12 00:56:32 +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 |
|
|
|
e72a88b106
|
Filtered shell quartets
|
2018-02-11 02:40:47 +01:00 |
|
|
|
943dfa9935
|
Optimizations
|
2018-02-10 03:37:00 +01:00 |
|
|
|
365735d111
|
Working on contraction
|
2018-02-09 20:18:53 +01:00 |
|
|
|
7bcc910edf
|
Swapping of 2 electrons for HRR
|
2018-02-09 10:49:27 +01:00 |
|
|
|
eeb4f9f52c
|
Introducing contracted shell pairs
|
2018-02-07 17:07:05 +01:00 |
|
|
|
f964e30098
|
Removed arrays
|
2018-02-06 17:13:25 +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 |
|
|
|
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 |
|
