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9242ca4584
|
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
|
Valgrind OK with dsyevr
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2017-06-07 23:31:41 +02:00 |
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c23ca86017
|
Introduced DSYEVR
|
2017-06-07 23:05:00 +02:00 |
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5f9e60668c
|
Fixing travis
|
2017-06-07 22:19:27 +02:00 |
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df92bd52e4
|
Fixing travis
|
2017-06-07 21:56:46 +02:00 |
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c49720fdae
|
Trying to fix travis
|
2017-06-06 00:51:40 +02:00 |
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b2e978c170
|
Trying to fox travis
|
2017-06-06 00:39:35 +02:00 |
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d54d64ded8
|
Trying to fix travis
|
2017-06-06 00:26:47 +02:00 |
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7e1ada6338
|
Raised rcond in DIIS
|
2017-06-06 00:15:01 +02:00 |
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94828d8fb8
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Removed dsyevd
|
2017-06-03 01:23:59 +02:00 |
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2ce0e5d490
|
Fixed Travis
|
2017-06-03 01:14:20 +02:00 |
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7bd75d687b
|
Safer dsyevd
|
2017-06-03 00:45:44 +02:00 |
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badf770d2b
|
Fixed travis
|
2017-06-03 00:21:42 +02:00 |
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d27d69fbb8
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-06-03 00:09:39 +02:00 |
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f3ce7d3cfb
|
Fine tuned SCF
|
2017-06-03 00:09:02 +02:00 |
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de4ba1961f
|
Finalized DIIS
|
2017-06-02 23:53:44 +02:00 |
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54b5e86608
|
Fixed for closed shells
|
2017-06-02 22:49:42 +02:00 |
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d56c998b2a
|
Merge branch 'master' of github.com:pfloos/quantum_package into titou
|
2017-06-02 14:58:06 +02:00 |
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|
|
e15fbd2371
|
Almost working
|
2017-06-02 14:56:34 +02:00 |
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|
|
bd14aac9bf
|
(T)
|
2017-06-02 01:15:29 +02:00 |
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|
673747d530
|
Changed Primitive.ml into GaussianPrimitive.ml
|
2017-05-31 23:47:18 +02:00 |
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|
|
840fe12c9d
|
Fixed JM-MRPT2
|
2017-05-31 19:03:49 +02:00 |
|
|
|
4fe9c8d844
|
Fixed wrong assert
|
2017-05-31 17:50:59 +02:00 |
|
|
|
9c234b2d46
|
Minor changes in mp2
|
2017-05-31 02:34:54 +02:00 |
|
|
|
0fdd35c934
|
Fixed MP2_wf
|
2017-05-31 02:03:29 +02:00 |
|
|
|
1032e132a3
|
Fixed CASSD
|
2017-05-31 01:23:38 +02:00 |
|
|
|
4b0021d47f
|
Fixed CASSD
|
2017-05-31 01:12:06 +02:00 |
|
|
|
0d0cc77de1
|
XYZError
|
2017-05-30 23:27:25 +02:00 |
|
|
|
a766aae544
|
Integer 8
|
2017-05-30 14:32:27 +02:00 |
|
|
|
b2a5d497a0
|
Cleaning in PT2 stoch
|
2017-05-30 14:31:41 +02:00 |
|
scemama
|
7cd0804147
|
Fixed
|
2017-05-27 23:31:05 +02:00 |
|
|
|
12d7dafa2f
|
Fixed Davdison parallel
|
2017-05-26 14:00:41 +02:00 |
|
|
|
00d0e39193
|
Fixed CAS_SD parallel
|
2017-05-24 17:28:50 +02:00 |
|
|
|
b0930741b7
|
Fixed Davidson with int8 messages
|
2017-05-24 17:13:03 +02:00 |
|
|
|
fe0e5ae764
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-05-24 16:57:47 +02:00 |
|
|
|
19d9706cf0
|
Fixed travis
|
2017-05-24 16:57:04 +02:00 |
|
|
|
20e7a23ef7
|
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 |
|
|
|
2fd46841ae
|
Fixed selection CASSD slave
|
2017-05-23 19:30:51 +02:00 |
|
|
|
21bcaa0bf1
|
Removed production mode in configure
|
2017-05-23 18:37:41 +02:00 |
|
|
|
0de5cafcc0
|
Fixed selection
|
2017-05-19 14:38:48 +02:00 |
|
|
|
c518bcff0e
|
phasemask is integer*4
|
2017-05-19 14:21:21 +02:00 |
|
|
|
0ae7dfc224
|
Accelerated OCaml Psi messages
|
2017-05-18 18:53:55 +02:00 |
|
|
|
e8f35b59d4
|
Reduced memory (phasemask)
|
2017-05-18 17:54:37 +02:00 |
|
|
|
ce623221cd
|
Reduced stask size
|
2017-05-18 15:05:36 +02:00 |
|
|
|
ea70831a90
|
Fixed assert
|
2017-05-18 14:36:06 +02:00 |
|
|
|
625decb5ed
|
Set HWM to 1 in ZMQ
|
2017-05-18 14:11:22 +02:00 |
|
|
|
5e920a33d1
|
Reduced memory
|
2017-05-18 11:35:01 +02:00 |
|
