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78741169d8
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Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master
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2017-06-26 19:59:37 +02:00 |
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45cafb9000
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Removed do_pt2_end for do_pt2
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2017-06-26 19:12:44 +02:00 |
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17dd70e86d
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Cleaning
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2017-06-26 18:27:52 +02:00 |
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5f357ee68b
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Working on Slater dressing
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2017-06-26 18:11:49 +02:00 |
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ddcc1a5e51
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2017-06-26 09:30:09 +02:00 |
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Anthony Scemama
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a59a6b002c
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Create fci_zmq_pt2 for PR #203
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2017-06-26 09:29:14 +02:00 |
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7eb7e2134a
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Working on dressing
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2017-06-20 19:26:14 +02:00 |
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1814e2f3e7
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-06-19 09:43:01 +02:00 |
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14158742bf
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Review
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2017-06-19 09:42:52 +02:00 |
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Anthony Scemama
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fb66363edd
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Merge branch 'master' into master
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2017-06-16 18:43:17 +02:00 |
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bee9f60769
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Fixed DIIS
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2017-06-16 17:48:09 +02:00 |
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783c890dbe
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Fixed SCF
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2017-06-16 15:59:23 +02:00 |
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7b55cfad05
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Cusp dressing almost OK
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2017-06-16 15:35:52 +02:00 |
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b65846597a
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Fixed bugs in dressing
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2017-06-12 16:31:34 +02:00 |
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7ccd2c962c
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/read_integral/read_integrals_mo.irp.f
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2017-06-08 22:16:42 +02:00 |
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4cb4d5e416
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Working on Slater dressing
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2017-06-08 22:15:42 +02:00 |
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Anthony Scemama
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6625918d1f
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Merge (#54)
* Fix #194
* Fix Read Integral (#197)
* Fix read_integrals
* Fix mo_mono_ints
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2017-06-08 21:31:43 +02:00 |
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Thomas Applencourt
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d533eb50c1
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Fix Read Integral (#197)
* Fix read_integrals
* Fix mo_mono_ints
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2017-06-08 21:30:39 +02:00 |
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9242ca4584
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read_integrals works
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2017-06-08 11:19:35 +02:00 |
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ed0336a85b
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SlaterDressed
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2017-06-08 10:25:42 +02:00 |
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ab626735de
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Valgrind OK with dsyevr
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2017-06-07 23:31:41 +02:00 |
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c23ca86017
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Introduced DSYEVR
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2017-06-07 23:05:00 +02:00 |
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5f9e60668c
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Fixing travis
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2017-06-07 22:19:27 +02:00 |
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df92bd52e4
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Fixing travis
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2017-06-07 21:56:46 +02:00 |
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c49720fdae
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Trying to fix travis
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2017-06-06 00:51:40 +02:00 |
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b2e978c170
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Trying to fox travis
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2017-06-06 00:39:35 +02:00 |
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d54d64ded8
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Trying to fix travis
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2017-06-06 00:26:47 +02:00 |
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7e1ada6338
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Raised rcond in DIIS
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2017-06-06 00:15:01 +02:00 |
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94828d8fb8
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Removed dsyevd
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2017-06-03 01:23:59 +02:00 |
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2ce0e5d490
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Fixed Travis
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2017-06-03 01:14:20 +02:00 |
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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 |
|
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
|
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
|
2017-05-15 12:33:41 +02:00 |
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bdd1985ded
|
Commented out sqrt(N) algorithm
|
2017-05-11 17:28:27 +02:00 |
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7801c57de9
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Fixed bug in selection
|
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
|
Fixed
|
2017-05-10 20:56:47 +02:00 |
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e1b090b76b
|
Fixed selection
|
2017-05-10 20:42:14 +02:00 |
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859aa648fc
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Accelerated selection : no more O(N2)
|
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
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Restored PUSH/PULL
|
2017-05-09 21:34:01 +02:00 |
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92832b8ed6
|
Fixed pt2 stoch
|
2017-05-09 21:21:16 +02:00 |
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04e1a90c6a
|
PT2 stoch fixed, new algo teeth
|
2017-05-09 19:17:07 +02:00 |
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3897f1f154
|
Fixed PT2 stoch
|
2017-05-09 17:55:15 +02:00 |
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016402350f
|
Print seconds in PT2 stoch
|
2017-05-09 15:45:13 +02:00 |
|
TApplencourt
|
7a455d8fd6
|
Add plugings to read the Molecular integrals
|
2017-05-08 16:38:51 +00:00 |
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4cfe1cbefc
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-05-05 16:11:24 +02:00 |
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172d38a04e
|
Using 50 comb teeth in pt2 stoch
|
2017-05-05 16:11:11 +02:00 |
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85deec25a8
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-05-05 16:03:57 +02:00 |
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f9b9b9a876
|
Fixed tests
|
2017-05-05 15:54:08 +02:00 |
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78fe5aeda6
|
Reduced deterministic set in pt2 stoch
|
2017-05-05 15:24:04 +02:00 |
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49b413f486
|
Fixed PT2 stoch
|
2017-05-05 15:08:51 +02:00 |
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8171f921df
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-05-05 11:33:01 +02:00 |
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4a043229b7
|
Killed sort bottleneck in selection
|
2017-05-05 11:32:17 +02:00 |
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7f32fab829
|
Added quicksort
|
2017-05-05 10:21:31 +02:00 |
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7ddeb37e92
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-05-05 00:20:09 +02:00 |
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73ce5610b3
|
heap sort
|
2017-05-05 00:19:33 +02:00 |
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f84b64bb7f
|
Adjusted send/receive buffers
|
2017-05-04 23:36:10 +02:00 |
|
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e0812d4b41
|
Removed IPC
|
2017-05-04 15:51:33 +02:00 |
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b82bbdab73
|
Added JM-MRPT2 program
|
2017-05-04 09:54:07 +02:00 |
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|
|
ed18b3a103
|
Fixed Travis
|
2017-05-03 22:32:17 +02:00 |
|
