|
|
17dd70e86d
|
Cleaning
|
2017-06-26 18:27:52 +02:00 |
|
|
|
5f357ee68b
|
Working on Slater dressing
|
2017-06-26 18:11:49 +02:00 |
|
|
|
ddcc1a5e51
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2017-06-26 09:30:09 +02:00 |
|
Anthony Scemama
|
a59a6b002c
|
Create fci_zmq_pt2 for PR #203
|
2017-06-26 09:29:14 +02:00 |
|
|
|
7eb7e2134a
|
Working on dressing
|
2017-06-20 19:26:14 +02:00 |
|
|
|
1814e2f3e7
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-06-19 09:43:01 +02:00 |
|
|
|
14158742bf
|
Review
|
2017-06-19 09:42:52 +02:00 |
|
Anthony Scemama
|
fb66363edd
|
Merge branch 'master' into master
|
2017-06-16 18:43:17 +02:00 |
|
|
|
bee9f60769
|
Fixed DIIS
|
2017-06-16 17:48:09 +02:00 |
|
|
|
783c890dbe
|
Fixed SCF
|
2017-06-16 15:59:23 +02:00 |
|
|
|
7b55cfad05
|
Cusp dressing almost OK
|
2017-06-16 15:35:52 +02:00 |
|
|
|
b65846597a
|
Fixed bugs in dressing
|
2017-06-12 16:31:34 +02:00 |
|
|
|
7ccd2c962c
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/read_integral/read_integrals_mo.irp.f
|
2017-06-08 22:16:42 +02:00 |
|
|
|
4cb4d5e416
|
Working on Slater dressing
|
2017-06-08 22:15:42 +02:00 |
|
Anthony Scemama
|
6625918d1f
|
Merge (#54)
* Fix #194
* Fix Read Integral (#197)
* Fix read_integrals
* Fix mo_mono_ints
|
2017-06-08 21:31:43 +02:00 |
|
Thomas Applencourt
|
d533eb50c1
|
Fix Read Integral (#197)
* Fix read_integrals
* Fix mo_mono_ints
|
2017-06-08 21:30:39 +02:00 |
|
|
|
9242ca4584
|
read_integrals works
|
2017-06-08 11:19:35 +02:00 |
|
|
|
ed0336a85b
|
SlaterDressed
|
2017-06-08 10:25:42 +02:00 |
|
|
|
ab626735de
|
Valgrind OK with dsyevr
|
2017-06-07 23:31:41 +02:00 |
|
|
|
c23ca86017
|
Introduced DSYEVR
|
2017-06-07 23:05:00 +02:00 |
|
|
|
5f9e60668c
|
Fixing travis
|
2017-06-07 22:19:27 +02:00 |
|
|
|
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 |
|
|
|
e1b090b76b
|
Fixed selection
|
2017-05-10 20:42:14 +02:00 |
|
|
|
859aa648fc
|
Accelerated selection : no more O(N2)
|
2017-05-10 15:06:03 +02:00 |
|
|
|
a1367c13bc
|
Merge branch 'LCPQ-master'
|
2017-05-10 01:35:03 +02:00 |
|
|
|
ed7aeac2f6
|
Cleaned PT2 stoch
|
2017-05-10 01:34:29 +02:00 |
|
|
|
500bf757e3
|
Introduced Abort Keyword
|
2017-05-10 00:04:34 +02:00 |
|
|
|
ff20894479
|
Simplified PT2 stoch
|
2017-05-09 23:26:27 +02:00 |
|
|
|
cbafcb5f55
|
Restored PUSH/PULL
|
2017-05-09 21:34:01 +02:00 |
|
|
|
92832b8ed6
|
Fixed pt2 stoch
|
2017-05-09 21:21:16 +02:00 |
|
|
|
04e1a90c6a
|
PT2 stoch fixed, new algo teeth
|
2017-05-09 19:17:07 +02:00 |
|
|
|
3897f1f154
|
Fixed PT2 stoch
|
2017-05-09 17:55:15 +02:00 |
|
|
|
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 |
|
|
|
4cfe1cbefc
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-05-05 16:11:24 +02:00 |
|
|
|
172d38a04e
|
Using 50 comb teeth in pt2 stoch
|
2017-05-05 16:11:11 +02:00 |
|
|
|
85deec25a8
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-05-05 16:03:57 +02:00 |
|
|
|
f9b9b9a876
|
Fixed tests
|
2017-05-05 15:54:08 +02:00 |
|
|
|
78fe5aeda6
|
Reduced deterministic set in pt2 stoch
|
2017-05-05 15:24:04 +02:00 |
|
|
|
49b413f486
|
Fixed PT2 stoch
|
2017-05-05 15:08:51 +02:00 |
|
|
|
8171f921df
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-05-05 11:33:01 +02:00 |
|
|
|
4a043229b7
|
Killed sort bottleneck in selection
|
2017-05-05 11:32:17 +02:00 |
|
|
|
7f32fab829
|
Added quicksort
|
2017-05-05 10:21:31 +02:00 |
|
|
|
7ddeb37e92
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-05-05 00:20:09 +02:00 |
|
|
|
73ce5610b3
|
heap sort
|
2017-05-05 00:19:33 +02:00 |
|
|
|
f84b64bb7f
|
Adjusted send/receive buffers
|
2017-05-04 23:36:10 +02:00 |
|
|
|
e0812d4b41
|
Removed IPC
|
2017-05-04 15:51:33 +02:00 |
|
|
|
b82bbdab73
|
Added JM-MRPT2 program
|
2017-05-04 09:54:07 +02:00 |
|
|
|
ed18b3a103
|
Fixed Travis
|
2017-05-03 22:32:17 +02:00 |
|
|
|
ce10c5052c
|
Travis bug
|
2017-05-03 21:15:54 +02:00 |
|
|
|
8288437ae6
|
Improved CASSD and FCI
|
2017-05-03 19:23:12 +02:00 |
|
