|
|
99742b85ac
|
AngularMomentum has + and -
|
2018-03-14 21:58:55 +01:00 |
|
|
|
e5da95100a
|
Documentation in Basis/PrimitiveShell.mli
|
2018-03-14 21:55:38 +01:00 |
|
|
|
869e10fe6f
|
Added prim in ContractedShell
|
2018-03-14 21:52:34 +01:00 |
|
|
|
6a62b28145
|
Primitive Shell
|
2018-03-14 16:22:08 +01:00 |
|
|
|
da68c4f187
|
--amend
|
2018-03-14 14:51:50 +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 |
|
|
|
e54a5e034a
|
Hash table for zkey_array
|
2018-03-13 18:24:00 +01:00 |
|
|
|
7d0f8efffa
|
Checks on Zkey
|
2018-03-09 00:08:12 +01:00 |
|
|
|
7dba59e4cd
|
Removed gamess parser
|
2018-03-08 23:29:08 +01:00 |
|
|
|
f139be5286
|
Documentation
|
2018-03-06 18:25:54 +01:00 |
|
|
|
209dadb633
|
Documentation
|
2018-03-06 00:47:33 +01:00 |
|
|
|
47a85dec71
|
CLeaning Zkey
|
2018-02-25 01:40:12 +01:00 |
|
|
|
24d2eb7e47
|
Documentation
|
2018-02-25 00:53:09 +01:00 |
|
|
|
8918f49302
|
Documentation
|
2018-02-24 23:57:38 +01:00 |
|
|
|
c23821e098
|
Added HartreeFock
|
2018-02-23 18:44:31 +01:00 |
|
|
|
e1da54cd67
|
Working on documenation
|
2018-02-23 18:41:30 +01:00 |
|
|
|
d7d018b3ea
|
Cleaning
|
2018-02-23 16:40:35 +01:00 |
|
|
|
738da438ea
|
Tuning
|
2018-02-23 15:02:23 +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 |
|
|
|
fd1b05c4ec
|
Removed TRR
|
2018-02-23 00:58:54 +01:00 |
|
|
|
23389acfc8
|
Hartree-Fock OK
|
2018-02-22 18:20:45 +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 |
|
|
|
5fd94119f6
|
Working on HF
|
2018-02-21 17:06:24 +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 |
|
|
|
27d775614f
|
Cleaning
|
2018-02-19 11:24:25 +01:00 |
|
|
|
7b8be87bfc
|
1d arrays
|
2018-02-14 20:00:12 +01:00 |
|
|
|
5161cd8226
|
Updated keys by removing zarith
|
2018-02-14 19:23:23 +01:00 |
|
|
|
c430ad24c9
|
Clean
|
2018-02-14 18:08:43 +01:00 |
|
|
|
ade45cd49d
|
A lot of cleaning
|
2018-02-13 17:36:25 +01:00 |
|
|
|
a892f2f125
|
private type
|
2018-02-13 13:55:16 +01:00 |
|
|
|
fe3fcd7a12
|
Schwartz in VectorRR
|
2018-02-12 00:56:32 +01:00 |
|
|
|
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 |
|
|
|
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 |
|
