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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-12-23 21:03:33 +01:00
Commit Graph

547 Commits

Author SHA1 Message Date
41fde2d11a Added Cholesky 2019-04-12 17:53:00 +02:00
81edd8966d Better error message 2019-04-05 18:05:56 +02:00
76627c5e95 Accelerated 4idx 2019-04-05 17:05:04 +02:00
37ccd24d3e Accelerated 4idx 2019-04-05 16:54:38 +02:00
11367c6ff7 Handle at_exit with Ctrl-C 2019-04-05 15:53:15 +02:00
ee98fbb33a Compressed integrals 2019-04-05 15:36:47 +02:00
0e34c3adca Separated 4, 3 and 2-idx integrals 2019-04-05 14:36:47 +02:00
a0b84249ec Accelerated direct FCI 2019-04-05 10:34:47 +02:00
e64e6c73dc Parallel and single-core give exact same result 2019-04-04 14:35:13 +02:00
e56e01197d Minor changes 2019-04-04 13:14:01 +02:00
1a4677dc19 4-idx node-only 2019-04-04 09:14:15 +02:00
72422d84b5 Updated configure 2019-04-04 00:38:57 +02:00
1933e560d2 Updated configure 2019-04-04 00:38:05 +02:00
1a9f1ac54b Accelerated FCI 2019-04-04 00:28:29 +02:00
34033829e4 Working on CI 2019-04-03 23:09:20 +02:00
c2ead899d9 Accelerated direct FCI 2019-04-03 22:27:41 +02:00
5e399dac44 Accelerated direct FCI 2019-04-03 22:17:20 +02:00
43ee562711 Accelerated FCI 2019-04-03 18:46:59 +02:00
4de337619f FCI with direct davidson 2019-04-03 18:09:13 +02:00
f00a490b5e Split and join matrices 2019-04-02 14:34:37 +02:00
3c3b2f14ab Working on CI 2019-04-02 11:54:04 +02:00
5bd2edde7b Fixed SharedMemory 2019-04-01 16:05:43 +02:00
dce6e3fb66 Added SharedMemory 2019-04-01 15:21:22 +02:00
4a6f23dcdd Added SharedMemory 2019-04-01 15:20:17 +02:00
db70b22629 Prepared inter-node 2019-03-29 23:39:47 +01:00
0897beabd5 Added Node module in parallel 2019-03-29 23:15:57 +01:00
1896d9c45f Reduced RAM in F12 2019-03-29 19:01:51 +01:00
33387b6c24 Memory mapped 4idx 2019-03-29 17:38:19 +01:00
2342f15b5f Broadcast for large arrays 2019-03-28 23:38:15 +01:00
0321b53ec3 F12CI with parallel dressing 2019-03-28 10:32:54 +01:00
f77b7f07d5 Matrix product in batches 2019-03-28 09:37:43 +01:00
69faafb6f7 FCIF12 OK for 2 electrons 2019-03-26 18:02:22 +01:00
0e34cde735 Generalized F12 2019-03-26 10:38:50 +01:00
97eacaba23 Generalized bitstrings 2019-03-26 01:20:17 +01:00
b28212a959 Added Bitstring 2019-03-25 19:28:38 +01:00
99f5fe0aef F12 matrix built as a stream 2019-03-25 16:50:36 +01:00
e63bec19d1 Fixed expo_s and gamma 2019-03-25 15:47:44 +01:00
7fbab4236f F12 seems ok 2019-03-25 15:20:01 +01:00
075455fc9c Fixed bug in F12 integrals 2019-03-25 10:54:23 +01:00
e21aea2b16 Merged 2019-03-25 09:17:13 +01:00
48939ed7cf Fixed open shells CAS 2019-03-23 15:54:46 +01:00
0a6b8e30a4 Fixed f12 integrals 2019-03-23 14:54:59 +01:00
494b0a2e3c Searching bug in CAS+EN2 2019-03-23 01:06:38 +01:00
2735688efe Davidson F12CI OK 2019-03-22 23:42:35 +01:00
b40a9b8db8 Working n F12 2019-03-22 22:42:20 +01:00
29ddf41c0b F12 almost working 2019-03-22 19:15:59 +01:00
dc50c99b43 Introduced reference PT2 energy 2019-03-22 18:16:41 +01:00
e09a9011e4 F12-FCI maybe works 2019-03-22 00:34:00 +01:00
0d935ea354 Not working yet 2019-03-21 21:48:21 +01:00
a181c0ff7b F12 amplitudes programmed 2019-03-21 16:44:24 +01:00