 Anthony Scemama
|
4a9ced7303
|
Added bounds check
|
2020-03-10 09:44:59 +01:00 |
 Michel Caffarel
|
4ddec11676
|
Fixing import_integrals_mo
|
2020-03-04 16:17:22 +01:00 |
|
Anthony Scemama
|
4cea5b32c9
|
Renaming
|
2020-03-04 14:45:07 +01:00 |
|
Anthony Scemama
|
2f82733825
|
Documentation and import MO integrals
|
2020-03-04 14:43:22 +01:00 |
|
Anthony Scemama
|
80a3ecdda0
|
Added class.irp.f
|
2019-10-01 13:02:52 +02:00 |
|
Anthony Scemama
|
409ad536e0
|
Optimized curly_W and Fock
|
2019-09-23 20:03:13 +02:00 |
|
Anthony Scemama
|
dc915d31d7
|
Optimized r1_cc
|
2019-09-23 18:48:48 +02:00 |
|
Anthony Scemama
|
444ea0206b
|
Dgemmized CC
|
2019-09-23 17:47:55 +02:00 |
|
Anthony Scemama
|
e39a069fd5
|
Using dgemm in r2_cc
|
2019-09-19 16:19:11 +02:00 |
|
Anthony Scemama
|
b6c41bb9d0
|
Optimizing r2_cc
|
2019-09-18 00:52:53 +02:00 |
|
Anthony Scemama
|
1a10877cdd
|
Optimizing r2_cc
|
2019-09-17 23:25:40 +02:00 |
|
Anthony Scemama
|
1fa7c93458
|
Cleaning
|
2019-09-14 15:07:26 +02:00 |
|
Anthony Scemama
|
34c08ae5a6
|
Removed r1 and r2
|
2019-09-14 15:01:09 +02:00 |
|
Anthony Scemama
|
8b131877c4
|
Curly Fock
|
2019-09-14 14:42:46 +02:00 |
|
Anthony Scemama
|
3e6b874f9e
|
Removed tau
|
2019-09-14 14:32:41 +02:00 |
|
Anthony Scemama
|
10ae28d78d
|
Removed taus
|
2019-09-14 14:28:30 +02:00 |
|
Anthony Scemama
|
56c3466c42
|
Removed t1, t2
|
2019-09-14 14:25:53 +02:00 |
|
Anthony Scemama
|
a6e87526b1
|
Removed nO nV
|
2019-09-14 14:15:25 +02:00 |
|
Anthony Scemama
|
170f59c9cd
|
Swap loop indices in CC
|
2019-09-13 21:30:17 +02:00 |
|
Anthony Scemama
|
baa350efb1
|
General CCSD
|
2019-09-11 17:09:30 +02:00 |
|
Anthony Scemama
|
217a828b15
|
Single-ref amplitudes OK
|
2019-09-10 17:09:01 +02:00 |
|
Anthony Scemama
|
c4b7fda051
|
Created amplitudes module
|
2019-09-10 16:35:14 +02:00 |
|
Anthony Scemama
|
6778974ae5
|
Guess amplitudes OK
|
2019-09-10 13:35:20 +02:00 |
|
Anthony Scemama
|
aee13ced42
|
Working on CC
|
2019-09-09 17:48:01 +02:00 |
|
Anthony Scemama
|
c69525722a
|
fork CC from mveril and pfloos
|
2019-09-09 16:51:15 +02:00 |
|
Anthony Scemama
|
ab8ff0c2ba
|
Extract CC amplitudes
|
2019-09-09 15:08:43 +02:00 |
|
Anthony Scemama
|
dd65b2677b
|
CASSDTQ
|
2019-08-25 12:21:05 +02:00 |
|
Anthony Scemama
|
67e2818ee2
|
Added QMCChem module
|
2019-07-23 15:12:25 +02:00 |
|
Anthony Scemama
|
5e60f68b89
|
Plugin for reading AO integrals
|
2019-07-23 14:45:31 +02:00 |
|
Anthony Scemama
|
ce2f6f4a67
|
Accelerated
|
2019-06-18 11:15:17 +02:00 |
|
Anthony Scemama
|
2906771a3d
|
Obsolete variance plugin
|
2019-06-17 19:22:29 +02:00 |
|
Anthony Scemama
|
604b88e2da
|
Compute the H elements for QMC
|
2019-06-17 19:20:38 +02:00 |
|
Anthony Scemama
|
5978792a58
|
Add rpt2 matching
|
2019-06-04 10:44:03 +02:00 |
|
Anthony Scemama
|
6dfb4d3d00
|
Added overwrite_with_cas
|
2019-05-28 09:20:40 +02:00 |
|
Anthony Scemama
|
569faa4e23
|
Updated variance for stopping
|
2019-05-27 17:54:29 +02:00 |
|
Anthony Scemama
|
39250742fd
|
Added 2RDM plugin
|
2019-05-15 09:43:03 +02:00 |
|
Anthony Scemama
|
9f58127726
|
Added truncate-nonzero
|
2019-05-13 14:07:52 +02:00 |
|
Anthony Scemama
|
0d8250e686
|
Added truncate_wf
|
2019-04-25 13:58:35 +02:00 |
|
Anthony Scemama
|
d1c428ee1f
|
Add mp2
|
2019-04-08 10:20:00 +02:00 |
|
Anthony Scemama
|
f02e90120a
|
Add variance
|
2019-04-08 10:13:10 +02:00 |
|
Anthony Scemama
|
dada661eec
|
Added DDCI possibility
|
2019-01-23 20:19:19 +01:00 |
|
Anthony Scemama
|
461e86d46e
|
Added CASSD
|
2019-01-23 18:25:02 +01:00 |
|
Anthony Scemama
|
e0b4a1f42f
|
champ module
|
2019-01-23 17:42:42 +01:00 |
Anthony Scemama
|
3aba950570
|
Initial commit
|
2019-01-23 16:15:09 +00:00 |