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4715857b07
|
Pseudo is read from resultsFile
|
2017-04-11 16:47:16 +02:00 |
|
|
|
a9f225ef89
|
Added delay in ZMQ
|
2017-04-10 16:43:17 +02:00 |
|
|
|
e00a631641
|
Delay in zmq
|
2017-04-10 16:25:45 +02:00 |
|
|
|
c22289ece5
|
Delay in zmq
|
2017-04-10 16:21:35 +02:00 |
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|
|
386b83a2ae
|
Reduced nb of threads
|
2017-04-08 21:11:24 +02:00 |
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|
|
5261a572e7
|
More ZMQ threads
|
2017-04-07 18:58:08 +02:00 |
|
|
|
93f750d38f
|
Fixed density matrix
|
2017-04-07 18:01:57 +02:00 |
|
|
|
b9bda8dc27
|
Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g'
|
2017-04-04 17:36:04 +02:00 |
|
|
|
ea86e8f62b
|
Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g'
|
2017-04-04 17:35:29 +02:00 |
|
|
|
7c8506386f
|
Same spin OK
|
2017-04-02 16:42:32 +02:00 |
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|
|
f5903b960c
|
Debug in davidson
|
2017-04-01 00:14:09 +02:00 |
|
|
|
d8b5cd06a6
|
Optimized get_spin_single_excitations
|
2017-03-30 15:26:29 +02:00 |
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|
|
60164de0c0
|
Accelerated selection
|
2017-03-30 01:13:27 +02:00 |
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|
|
b6ea2a8a45
|
Working on promela
|
2017-03-27 13:20:01 +02:00 |
|
|
|
650a1a1956
|
Integrals promela
|
2017-03-26 23:43:48 +02:00 |
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|
|
f8da3159f0
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-03-25 11:57:12 +01:00 |
|
|
|
3d21999c7e
|
ZMQ checks
|
2017-03-25 11:57:06 +01:00 |
|
|
|
1ae57b97f8
|
Temporary fix for parallel davdison
|
2017-03-25 11:56:08 +01:00 |
|
|
|
2cd4a513dc
|
Accelerated Davidson MRCC
|
2017-03-23 15:41:27 +01:00 |
|
|
|
05c88a79ba
|
MRCC optimizations
|
2017-03-23 15:13:11 +01:00 |
|
|
|
78198688ef
|
Perturbative Triples
|
2017-03-23 14:48:21 +01:00 |
|
|
|
57c5892d47
|
Plumbing
|
2017-03-20 16:53:09 +01:00 |
|
|
|
767906a051
|
Localized MOs
|
2017-03-20 12:11:54 +01:00 |
|
|
|
8703a06c4f
|
Fixed pseudos
|
2017-03-17 19:05:30 +01:00 |
|
|
|
99bcc9c04a
|
Removed OpenMP in pseudos
|
2017-03-17 18:45:52 +01:00 |
|
|
|
010afbc4f6
|
Perturbative triples deactivated
|
2017-03-17 12:17:05 +01:00 |
|
|
|
b4d6779d8c
|
Super fast density matrix
|
2017-03-13 12:38:22 +01:00 |
|
|
|
7cb17e0a48
|
Super fast density matrix
|
2017-03-13 12:27:13 +01:00 |
|
|
|
abf9073a69
|
Fixed pt2 stoch print
|
2017-03-13 01:04:48 +01:00 |
|
|
|
fce537fea9
|
Introduced PT2stoch
|
2017-03-13 00:26:21 +01:00 |
|
|
|
7c8201a950
|
Added DDCI
|
2017-03-11 11:15:01 +01:00 |
|
|
|
0aadde30a0
|
OMP atomic
|
2017-03-06 18:55:53 +01:00 |
|
|
|
607164a4ac
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-03-06 18:46:13 +01:00 |
|
|
|
d01ed36a27
|
Fixed OCaml Address in use
|
2017-03-06 18:46:04 +01:00 |
|
|
|
b4395468a1
|
Optims davidson
|
2017-03-06 18:29:39 +01:00 |
|
|
|
a0736ce4e1
|
Fixed OCaml Address in use
|
2017-03-06 17:32:42 +01:00 |
|
|
|
eccf1ca93b
|
Fixed MRCC
|
2017-03-06 13:25:06 +01:00 |
|
|
|
61fd771687
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-03-06 13:20:07 +01:00 |
|
|
|
2edaf7acd2
|
Corrected print norm in mrcc
|
2017-03-06 13:20:02 +01:00 |
|
|
|
8459b325ee
|
Convergence mrcc
|
2017-03-06 13:18:53 +01:00 |
|
|
|
9ae8a25ab0
|
Fixed stoch
|
2017-03-03 23:14:04 +01:00 |
|
|
|
8da52b8f59
|
Fixed communications
|
2017-03-03 22:20:57 +01:00 |
|
|
|
317ca2fbaa
|
Fixed Distributed Davidson of a bitch
|
2017-03-03 12:15:49 +01:00 |
|
|
|
11932f5540
|
Fixed FCI_ZMQ
|
2017-03-03 12:02:21 +01:00 |
|
|
|
8a5a671e31
|
Reduced error in MRCC
|
2017-03-03 10:41:55 +01:00 |
|
|
|
feb9752ecb
|
Accelerated distributed Davidson
|
2017-03-01 01:19:17 +01:00 |
|
|
|
9afc82c878
|
Less pressure on qp_run when ading tasks
|
2017-02-28 22:43:59 +01:00 |
|
|
|
ff05b13259
|
Update tasks
|
2017-02-28 14:46:32 +01:00 |
|
|
|
0dea2e88c5
|
Removed triangle
|
2017-02-28 13:28:36 +01:00 |
|
|
|
cc53cff932
|
Print nb occ patterns
|
2017-02-27 21:44:28 +01:00 |
|
