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7c8506386f
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Same spin OK
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2017-04-02 16:42:32 +02:00 |
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f5903b960c
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Debug in davidson
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2017-04-01 00:14:09 +02:00 |
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d8b5cd06a6
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Optimized get_spin_single_excitations
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2017-03-30 15:26:29 +02:00 |
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60164de0c0
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Accelerated selection
|
2017-03-30 01:13:27 +02:00 |
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b6ea2a8a45
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Working on promela
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2017-03-27 13:20:01 +02:00 |
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650a1a1956
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Integrals promela
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2017-03-26 23:43:48 +02:00 |
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f8da3159f0
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-03-25 11:57:12 +01:00 |
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3d21999c7e
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ZMQ checks
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2017-03-25 11:57:06 +01:00 |
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1ae57b97f8
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Temporary fix for parallel davdison
|
2017-03-25 11:56:08 +01:00 |
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2cd4a513dc
|
Accelerated Davidson MRCC
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2017-03-23 15:41:27 +01:00 |
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05c88a79ba
|
MRCC optimizations
|
2017-03-23 15:13:11 +01:00 |
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78198688ef
|
Perturbative Triples
|
2017-03-23 14:48:21 +01:00 |
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57c5892d47
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Plumbing
|
2017-03-20 16:53:09 +01:00 |
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767906a051
|
Localized MOs
|
2017-03-20 12:11:54 +01:00 |
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8703a06c4f
|
Fixed pseudos
|
2017-03-17 19:05:30 +01:00 |
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99bcc9c04a
|
Removed OpenMP in pseudos
|
2017-03-17 18:45:52 +01:00 |
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010afbc4f6
|
Perturbative triples deactivated
|
2017-03-17 12:17:05 +01:00 |
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b4d6779d8c
|
Super fast density matrix
|
2017-03-13 12:38:22 +01:00 |
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|
7cb17e0a48
|
Super fast density matrix
|
2017-03-13 12:27:13 +01:00 |
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abf9073a69
|
Fixed pt2 stoch print
|
2017-03-13 01:04:48 +01:00 |
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|
|
fce537fea9
|
Introduced PT2stoch
|
2017-03-13 00:26:21 +01:00 |
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|
7c8201a950
|
Added DDCI
|
2017-03-11 11:15:01 +01:00 |
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|
|
0aadde30a0
|
OMP atomic
|
2017-03-06 18:55:53 +01:00 |
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|
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 |
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|
|
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 |
|
|
|
af7032cf0a
|
Save wf after selection
|
2017-02-27 21:33:29 +01:00 |
|
|
|
6437b08cd4
|
Fixed MRCC
|
2017-02-27 20:30:56 +01:00 |
|
|
|
97a7a48a83
|
Fixed MRCC
|
2017-02-27 20:29:15 +01:00 |
|
|
|
1977e5b3c8
|
Fixed MRCC
|
2017-02-27 20:27:58 +01:00 |
|
|
|
bfdda0b08a
|
Added OcamlLex parser for messages
|
2017-02-27 19:24:19 +01:00 |
|
|
|
c9fe212503
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-02-27 12:31:52 +01:00 |
|
|
|
8b1d083de9
|
Memory in Davidson
|
2017-02-27 12:31:41 +01:00 |
|
|
|
9d2c209c05
|
target_pt2_ratio_cassd.irp.f
|
2017-02-14 15:44:39 +01:00 |
|
|
|
c390ee3266
|
Format in print
|
2017-02-13 00:04:03 +01:00 |
|
