madgal
|
947354366c
|
Plugin for saving info at each iteration
At each iteration saves the number of determinants, energy, pt2 correction, and energy+pt2
|
2017-06-13 11:01:04 -05:00 |
|
madgal
|
1e0f38e5e3
|
Ezfio configuration for installation
|
2017-06-13 10:59:58 -05:00 |
|
madgal
|
c928d26ffe
|
The children modules
|
2017-06-13 10:59:22 -05:00 |
|
Thomas Applencourt
|
d533eb50c1
|
Fix Read Integral (#197)
* Fix read_integrals
* Fix mo_mono_ints
|
2017-06-08 21:30:39 +02:00 |
|
Thomas Applencourt
|
84299807f1
|
Merge pull request #196 from scemama/master
Better parallel scaling
|
2017-05-18 09:34:13 -05:00 |
|
|
|
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 |
|
|
|
ef5f905afc
|
Dissymmetrized u0Hu0: less memory and communication
|
2017-05-18 11:25:00 +02:00 |
|
|
|
ef07f9bc8e
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-05-17 22:49:19 +02:00 |
|
|
|
be8c3b3c4c
|
Fixed davidson slave
|
2017-05-17 22:49:15 +02:00 |
|
|
|
b236949b9c
|
Fixed density_matrix
|
2017-05-17 22:48:24 +02:00 |
|
|
|
7855e4c07b
|
Distributed davidson for >100k dets
|
2017-05-17 21:28:34 +02:00 |
|
|
|
ca4ad5687b
|
Parallelized psi_energy
|
2017-05-17 21:23:03 +02:00 |
|
|
|
be733d8f12
|
Fixed Davdison slave
|
2017-05-17 09:23:16 +02:00 |
|
Thomas Applencourt
|
cebf1594af
|
Merge pull request #195 from scemama/master
Fixed u0Hu0
|
2017-05-16 10:15:42 -05:00 |
|
|
|
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 |
|
|
|
ae4d564839
|
Added assert flag for travis
|
2017-05-16 15:54:34 +02:00 |
|
|
|
3d51dde718
|
ASSERT Fixed
|
2017-05-16 15:32:48 +02:00 |
|
|
|
c06a4c2ecd
|
Fixed u0Hu0
|
2017-05-16 10:42:14 +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 |
|
Thomas Applencourt
|
9bc888729e
|
Fix #194
|
2017-05-09 21:46:34 -05:00 |
|
Thomas Applencourt
|
5e2309246c
|
Merge amazing pull request #193 from scemama/master
Improved Stochastic PT2
|
2017-05-09 21:39:58 -05:00 |
|
|
|
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 |
|
Anthony Scemama
|
0dc83e7f0e
|
Merge pull request #192 from TApplencourt/master
Add stuff useful for PBC support
|
2017-05-10 01:33:50 +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 |
|
TApplencourt
|
414aa32463
|
Add Read / Write for Nuclear Repulsion (usefull for PBC)
|
2017-05-08 16:27:29 +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 |
|
