|
|
cbf8c54d70
|
Parallelization of Davidson
|
2017-04-19 19:45:18 +02:00 |
|
|
|
27d07d7676
|
Fixed distributed Davdison
|
2017-04-19 16:44:34 +02:00 |
|
|
|
414dda4550
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-04-19 16:38:15 +02:00 |
|
|
|
225afd19e6
|
Tuning
|
2017-04-19 16:38:05 +02:00 |
|
|
|
b12e898b11
|
Fixed selection
|
2017-04-19 16:21:02 +02:00 |
|
|
|
d09329f0ff
|
Fixed selection
|
2017-04-19 15:56:04 +02:00 |
|
|
|
9b4131139b
|
Fixed selection sort
|
2017-04-19 15:44:24 +02:00 |
|
|
|
1ac36ab762
|
Accelerated selection
|
2017-04-19 15:31:12 +02:00 |
|
|
|
69a747fde0
|
Tuned N_int
|
2017-04-19 13:06:54 +02:00 |
|
|
|
48f51a71ce
|
Fixed Davidson
|
2017-04-19 12:24:09 +02:00 |
|
|
|
dd59338083
|
Working on davidson
|
2017-04-19 12:08:37 +02:00 |
|
|
|
0af043390c
|
Tuned davidson
|
2017-04-18 18:55:51 +02:00 |
|
|
|
b4aef21b50
|
Tuned davidson
|
2017-04-18 18:41:07 +02:00 |
|
|
|
df95c1af1c
|
Corrected memory leak in Davidson
|
2017-04-18 18:22:47 +02:00 |
|
|
|
6d3a801d0e
|
Parallelization of Davidson
|
2017-04-18 16:46:08 +02:00 |
|
|
|
dc5e5f024d
|
fixed Davidson
|
2017-04-18 16:25:37 +02:00 |
|
|
|
6b49eb5906
|
Fixed Davidson
|
2017-04-18 15:27:26 +02:00 |
|
|
|
ae0815bfac
|
Removed CSC array
|
2017-04-18 14:52:23 +02:00 |
|
|
|
fd2f7f3447
|
Changed defaults in Davidson
|
2017-04-18 00:32:22 +02:00 |
|
|
|
3b2d23c745
|
Fixed CSC
|
2017-04-18 00:18:59 +02:00 |
|
|
|
a888564851
|
CSC storage for singles alpha
|
2017-04-18 00:17:16 +02:00 |
|
|
|
9e454d267b
|
CSC storage for singles alpha
|
2017-04-18 00:02:01 +02:00 |
|
|
|
fd882fc0c9
|
Radix sort for negative numbers
|
2017-04-17 22:59:12 +02:00 |
|
Emmanuel Giner
|
34ae353740
|
Merge pull request #186 from eginer/master
merge with main branch
|
2017-04-17 12:40:12 +02:00 |
|
Emmanuel Giner
|
3e12b2f359
|
Handling of two different mo and ao integrals map
|
2017-04-17 12:41:00 +02:00 |
|
|
|
dc2481c966
|
Less memory in Davdison
|
2017-04-17 03:58:02 +02:00 |
|
|
|
30d529aeb2
|
Less memory in Davdison
|
2017-04-17 02:54:19 +02:00 |
|
|
|
04e9918b90
|
Davidson ZMQ OK
|
2017-04-17 01:36:16 +02:00 |
|
Emmanuel Giner
|
bf2e02dc9d
|
beginning to clean erf integrals
|
2017-04-16 22:49:38 +02:00 |
|
|
|
d72440a44c
|
Working on Davdison
|
2017-04-16 22:23:11 +02:00 |
|
|
|
c30bdd34b8
|
fixed Davidson
|
2017-04-16 12:08:12 +02:00 |
|
|
|
957fa694e2
|
Debugged Davidson for large Ndet
|
2017-04-16 03:24:03 +02:00 |
|
|
|
9d3d843bc7
|
Debugged Davidson for large Ndet
|
2017-04-16 01:28:35 +02:00 |
|
Emmanuel Giner
|
1bb2d5ebcd
|
Trying to handle two sets of integrals
|
2017-04-15 19:15:10 +02:00 |
|
|
|
fd6af192b2
|
Davidson OK
|
2017-04-15 01:07:38 +02:00 |
|
Emmanuel Giner
|
5da6b38206
|
Merge branch 'master' of https://github.com/eginer/quantum_package
|
2017-04-14 19:23:19 +02:00 |
|
Emmanuel Giner
|
54abf1ddc4
|
Beginning logn range integrals
|
2017-04-14 19:23:12 +02:00 |
|
Emmanuel Giner
|
63b59f7d30
|
med
|
2017-04-14 19:10:18 +02:00 |
|
Emmanuel Giner
|
04bb08be96
|
mend
|
2017-04-14 19:09:50 +02:00 |
|
Emmanuel Giner
|
59cb6c4402
|
added core integrals
|
2017-04-14 19:08:39 +02:00 |
|
|
|
bddd875af7
|
OpenMP davidson
|
2017-04-14 18:16:31 +02:00 |
|
|
|
7a09448f62
|
OpenMP davidson
|
2017-04-14 18:11:02 +02:00 |
|
Emmanuel Giner
|
1df5dced1e
|
KS LDA is okay
|
2017-04-14 17:33:35 +02:00 |
|
|
|
923eec3c25
|
OpenMP davidson
|
2017-04-14 16:49:08 +02:00 |
|
|
|
23685ab5d0
|
New Davidson OK
|
2017-04-14 15:41:35 +02:00 |
|
|
|
3a824d5d0a
|
New Davidson OK
|
2017-04-14 15:04:29 +02:00 |
|
Emmanuel Giner
|
5b8175e818
|
DFT begins to work with lda
|
2017-04-14 12:50:27 +02:00 |
|
|
|
2e65943c0b
|
Bug corrected in selection tasks
|
2017-04-14 12:04:21 +02:00 |
|
|
|
26c591c183
|
Fast davidson
|
2017-04-14 11:18:13 +02:00 |
|
|
|
77f38a94a2
|
working on davidson
|
2017-04-14 11:09:55 +02:00 |
|
