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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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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
|
2017-06-02 23:53:44 +02:00 |
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54b5e86608
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Fixed for closed shells
|
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
|
2017-06-02 14:58:06 +02:00 |
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e15fbd2371
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Almost working
|
2017-06-02 14:56:34 +02:00 |
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bd14aac9bf
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(T)
|
2017-06-02 01:15:29 +02:00 |
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673747d530
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Changed Primitive.ml into GaussianPrimitive.ml
|
2017-05-31 23:47:18 +02:00 |
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840fe12c9d
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Fixed JM-MRPT2
|
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
|
2017-05-31 02:03:29 +02:00 |
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1032e132a3
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Fixed CASSD
|
2017-05-31 01:23:38 +02:00 |
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4b0021d47f
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Fixed CASSD
|
2017-05-31 01:12:06 +02:00 |
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a766aae544
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Integer 8
|
2017-05-30 14:32:27 +02:00 |
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b2a5d497a0
|
Cleaning in PT2 stoch
|
2017-05-30 14:31:41 +02:00 |
|
scemama
|
7cd0804147
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Fixed
|
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
|
2017-05-24 15:24:51 +02:00 |
|
scemama
|
70d52c126a
|
Larges messages for 100M
|
2017-05-24 15:24:20 +02:00 |
|
scemama
|
f80807b163
|
Use recv8 and snd8 in ZMQ for large wf
|
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
|
2017-05-19 14:38:48 +02:00 |
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c518bcff0e
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phasemask is integer*4
|
2017-05-19 14:21:21 +02:00 |
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0ae7dfc224
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Accelerated OCaml Psi messages
|
2017-05-18 18:53:55 +02:00 |
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e8f35b59d4
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Reduced memory (phasemask)
|
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
|
2017-05-18 11:35:01 +02:00 |
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be8c3b3c4c
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Fixed davidson slave
|
2017-05-17 22:49:15 +02:00 |
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