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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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4fe9c8d844
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Fixed wrong assert
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2017-05-31 17:50:59 +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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0d0cc77de1
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XYZError
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2017-05-30 23:27:25 +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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12d7dafa2f
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Fixed Davdison parallel
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2017-05-26 14:00:41 +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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b0930741b7
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Fixed Davidson with int8 messages
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2017-05-24 17:13:03 +02:00 |
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fe0e5ae764
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-05-24 16:57:47 +02:00 |
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19d9706cf0
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Fixed travis
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2017-05-24 16:57:04 +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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21bcaa0bf1
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Removed production mode in configure
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2017-05-23 18:37:41 +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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ea70831a90
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Fixed assert
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2017-05-18 14:36:06 +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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ef5f905afc
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Dissymmetrized u0Hu0: less memory and communication
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2017-05-18 11:25:00 +02:00 |
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ef07f9bc8e
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Merge branch 'master' of github.com:scemama/quantum_package
|
2017-05-17 22:49:19 +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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b236949b9c
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Fixed density_matrix
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2017-05-17 22:48:24 +02:00 |
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7855e4c07b
|
Distributed davidson for >100k dets
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2017-05-17 21:28:34 +02:00 |
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ca4ad5687b
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Parallelized psi_energy
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2017-05-17 21:23:03 +02:00 |
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be733d8f12
|
Fixed Davdison slave
|
2017-05-17 09:23:16 +02:00 |
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e1dbd6795d
|
Fixed for new IRPF90
|
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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ae4d564839
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Added assert flag for travis
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2017-05-16 15:54:34 +02:00 |
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3d51dde718
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ASSERT Fixed
|
2017-05-16 15:32:48 +02:00 |
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c06a4c2ecd
|
Fixed u0Hu0
|
2017-05-16 10:42:14 +02:00 |
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767074ab95
|
Added runtime checks
|
2017-05-16 09:17:16 +02:00 |
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