|
|
6b6dc3af24
|
mu_erf propagated from input
|
2020-05-08 01:12:31 +02:00 |
|
|
|
29eb18bc19
|
Renamed mu_erf into range_separation
|
2020-05-08 00:33:43 +02:00 |
|
|
|
938935425f
|
Erf integrals correct, but mu needs to be checked
|
2020-03-26 19:49:29 +01:00 |
|
|
|
4e8efef264
|
Added ScreenedERI
|
2020-02-17 19:45:53 +01:00 |
|
|
|
3991f7e212
|
Revert changes + make clean
|
2020-01-20 09:42:16 +01:00 |
|
|
|
a5bde36dcc
|
Fixing bug on mac
|
2020-01-17 11:26:03 +01:00 |
|
|
|
91a2ec1288
|
Introduced phantom types for Bohr/Angstrom
|
2019-06-18 14:29:57 +02:00 |
|
|
|
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 |
|
|
|
e4a3e1da97
|
Fixed overflow in Boys function
|
2018-06-27 13:13:59 +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 |
|
|
|
29d568a47b
|
Optimization
|
2018-03-21 10:59:22 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
27d775614f
|
Cleaning
|
2018-02-19 11:24:25 +01:00 |
|
|
|
7b8be87bfc
|
1d arrays
|
2018-02-14 20:00:12 +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 |
|
|
|
cf075946e8
|
Accelerated vectorized RR
|
2018-02-12 00:05:33 +01:00 |
|
|
|
264181ebd1
|
Accelerated scalar RR
|
2018-02-12 00:02:12 +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 |
|
