|
|
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 |
|
|
|
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 |
|
