|
|
df92bd52e4
|
Fixing travis
|
2017-06-07 21:56:46 +02:00 |
|
|
|
c49720fdae
|
Trying to fix travis
|
2017-06-06 00:51:40 +02:00 |
|
|
|
b2e978c170
|
Trying to fox travis
|
2017-06-06 00:39:35 +02:00 |
|
|
|
d54d64ded8
|
Trying to fix travis
|
2017-06-06 00:26:47 +02:00 |
|
|
|
7e1ada6338
|
Raised rcond in DIIS
|
2017-06-06 00:15:01 +02:00 |
|
|
|
94828d8fb8
|
Removed dsyevd
|
2017-06-03 01:23:59 +02:00 |
|
|
|
2ce0e5d490
|
Fixed Travis
|
2017-06-03 01:14:20 +02:00 |
|
|
|
7bd75d687b
|
Safer dsyevd
|
2017-06-03 00:45:44 +02:00 |
|
|
|
badf770d2b
|
Fixed travis
|
2017-06-03 00:21:42 +02:00 |
|
|
|
d27d69fbb8
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-06-03 00:09:39 +02:00 |
|
|
|
f3ce7d3cfb
|
Fine tuned SCF
|
2017-06-03 00:09:02 +02:00 |
|
|
|
de4ba1961f
|
Finalized DIIS
|
2017-06-02 23:53:44 +02:00 |
|
|
|
54b5e86608
|
Fixed for closed shells
|
2017-06-02 22:49:42 +02:00 |
|
|
|
d56c998b2a
|
Merge branch 'master' of github.com:pfloos/quantum_package into titou
|
2017-06-02 14:58:06 +02:00 |
|
|
|
e15fbd2371
|
Almost working
|
2017-06-02 14:56:34 +02:00 |
|
|
|
bd14aac9bf
|
(T)
|
2017-06-02 01:15:29 +02:00 |
|
|
|
673747d530
|
Changed Primitive.ml into GaussianPrimitive.ml
|
2017-05-31 23:47:18 +02:00 |
|
|
|
840fe12c9d
|
Fixed JM-MRPT2
|
2017-05-31 19:03:49 +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 |
|
|
|
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 |
|
|
|
00d0e39193
|
Fixed CAS_SD parallel
|
2017-05-24 17:28:50 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
be8c3b3c4c
|
Fixed davidson slave
|
2017-05-17 22:49:15 +02:00 |
|
|
|
be733d8f12
|
Fixed Davdison slave
|
2017-05-17 09:23:16 +02:00 |
|
|
|
e1dbd6795d
|
Fixed for new IRPF90
|
2017-05-16 16:58:24 +02:00 |
|
|
|
05df6784da
|
Conditional compiling for ZMQ_PUSH
|
2017-05-16 16:31:35 +02:00 |
|
|
|
767074ab95
|
Added runtime checks
|
2017-05-16 09:17:16 +02:00 |
|
|
|
1c3d8f6a09
|
Fixed bug in u0Hu0
|
2017-05-15 12:33:41 +02:00 |
|
|
|
bdd1985ded
|
Commented out sqrt(N) algorithm
|
2017-05-11 17:28:27 +02:00 |
|
|
|
7801c57de9
|
Fixed bug in selection
|
2017-05-11 10:56:33 +02:00 |
|
|
|
2a6b86d0ac
|
Fixes previous commit
|
2017-05-10 22:11:42 +02:00 |
|
|
|
a08d0ad220
|
Debug in push/pull
|
2017-05-10 22:09:53 +02:00 |
|
|
|
7716ed24d1
|
Memory leak
|
2017-05-10 21:50:25 +02:00 |
|
|
|
60c4bac5ce
|
Fixed segfault
|
2017-05-10 21:33:53 +02:00 |
|
|
|
b3e3e926a5
|
Fixed
|
2017-05-10 20:56:47 +02:00 |
|
