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7bd75d687b
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Safer dsyevd
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2017-06-03 00:45:44 +02:00 |
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badf770d2b
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Fixed travis
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2017-06-03 00:21:42 +02:00 |
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d27d69fbb8
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-06-03 00:09:39 +02:00 |
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f3ce7d3cfb
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Fine tuned SCF
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2017-06-03 00:09:02 +02:00 |
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de4ba1961f
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Finalized DIIS
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2017-06-02 23:53:44 +02:00 |
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54b5e86608
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Fixed for closed shells
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2017-06-02 22:49:42 +02:00 |
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d56c998b2a
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Merge branch 'master' of github.com:pfloos/quantum_package into titou
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2017-06-02 14:58:06 +02:00 |
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e15fbd2371
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Almost working
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2017-06-02 14:56:34 +02:00 |
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bd14aac9bf
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(T)
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2017-06-02 01:15:29 +02:00 |
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673747d530
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Changed Primitive.ml into GaussianPrimitive.ml
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2017-05-31 23:47:18 +02:00 |
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840fe12c9d
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Fixed JM-MRPT2
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2017-05-31 19:03:49 +02:00 |
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9c234b2d46
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Minor changes in mp2
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2017-05-31 02:34:54 +02:00 |
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0fdd35c934
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Fixed MP2_wf
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2017-05-31 02:03:29 +02:00 |
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1032e132a3
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Fixed CASSD
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2017-05-31 01:23:38 +02:00 |
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4b0021d47f
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Fixed CASSD
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2017-05-31 01:12:06 +02:00 |
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a766aae544
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Integer 8
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2017-05-30 14:32:27 +02:00 |
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b2a5d497a0
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Cleaning in PT2 stoch
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2017-05-30 14:31:41 +02:00 |
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scemama
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7cd0804147
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Fixed
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2017-05-27 23:31:05 +02:00 |
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00d0e39193
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Fixed CAS_SD parallel
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2017-05-24 17:28:50 +02:00 |
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20e7a23ef7
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Fixed pseudos
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2017-05-24 15:24:51 +02:00 |
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scemama
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70d52c126a
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Larges messages for 100M
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2017-05-24 15:24:20 +02:00 |
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scemama
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f80807b163
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Use recv8 and snd8 in ZMQ for large wf
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2017-05-24 00:06:31 +02:00 |
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2fd46841ae
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Fixed selection CASSD slave
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2017-05-23 19:30:51 +02:00 |
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0de5cafcc0
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Fixed selection
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2017-05-19 14:38:48 +02:00 |
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c518bcff0e
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phasemask is integer*4
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2017-05-19 14:21:21 +02:00 |
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0ae7dfc224
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Accelerated OCaml Psi messages
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2017-05-18 18:53:55 +02:00 |
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e8f35b59d4
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Reduced memory (phasemask)
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2017-05-18 17:54:37 +02:00 |
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ce623221cd
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Reduced stask size
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2017-05-18 15:05:36 +02:00 |
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625decb5ed
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Set HWM to 1 in ZMQ
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2017-05-18 14:11:22 +02:00 |
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5e920a33d1
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Reduced memory
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2017-05-18 11:35:01 +02:00 |
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be8c3b3c4c
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Fixed davidson slave
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2017-05-17 22:49:15 +02:00 |
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be733d8f12
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Fixed Davdison slave
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2017-05-17 09:23:16 +02:00 |
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e1dbd6795d
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Fixed for new IRPF90
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2017-05-16 16:58:24 +02:00 |
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05df6784da
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Conditional compiling for ZMQ_PUSH
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2017-05-16 16:31:35 +02:00 |
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767074ab95
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Added runtime checks
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2017-05-16 09:17:16 +02:00 |
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1c3d8f6a09
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Fixed bug in u0Hu0
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2017-05-15 12:33:41 +02:00 |
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bdd1985ded
|
Commented out sqrt(N) algorithm
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2017-05-11 17:28:27 +02:00 |
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7801c57de9
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Fixed bug in selection
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2017-05-11 10:56:33 +02:00 |
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2a6b86d0ac
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Fixes previous commit
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2017-05-10 22:11:42 +02:00 |
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a08d0ad220
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Debug in push/pull
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2017-05-10 22:09:53 +02:00 |
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7716ed24d1
|
Memory leak
|
2017-05-10 21:50:25 +02:00 |
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60c4bac5ce
|
Fixed segfault
|
2017-05-10 21:33:53 +02:00 |
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b3e3e926a5
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Fixed
|
2017-05-10 20:56:47 +02:00 |
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e1b090b76b
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Fixed selection
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2017-05-10 20:42:14 +02:00 |
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859aa648fc
|
Accelerated selection : no more O(N2)
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2017-05-10 15:06:03 +02:00 |
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a1367c13bc
|
Merge branch 'LCPQ-master'
|
2017-05-10 01:35:03 +02:00 |
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ed7aeac2f6
|
Cleaned PT2 stoch
|
2017-05-10 01:34:29 +02:00 |
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500bf757e3
|
Introduced Abort Keyword
|
2017-05-10 00:04:34 +02:00 |
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ff20894479
|
Simplified PT2 stoch
|
2017-05-09 23:26:27 +02:00 |
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cbafcb5f55
|
Restored PUSH/PULL
|
2017-05-09 21:34:01 +02:00 |
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