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Commit Graph

2716 Commits

Author SHA1 Message Date
28afcc8c59 Fixes #211 2017-12-19 09:59:46 +01:00
Thomas Applencourt
eac2c81f98
Merge pull request #216 from scemama/master
MPI + Bug in density matrix + extrapolation + Amazing
2017-12-18 13:08:48 -06:00
333b4b1b07 Fixed MRCEPA 2017-12-18 18:40:49 +01:00
7fe2ff4605 Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
	plugins/mrcepa0/mrcc_stoch_routines.irp.f
2017-12-18 18:37:04 +01:00
7bb866e8ad Forgot file 2017-12-18 18:05:06 +01:00
e837d7d2ad Compiles 2017-12-18 14:31:45 +01:00
864a2955e1 capitalize_ascii 2017-12-18 14:07:17 +01:00
87b0257dbe Fixed EZFIO 2017-12-18 11:50:10 +01:00
9196d3064e Removed ZMQ in 4idx (temporary) 2017-12-18 11:26:38 +01:00
cf28b687e0 Merge branch 'feature/sym' into develop 2017-12-18 11:05:15 +01:00
a8254ef73c Removed ZMQ_PUSH 2017-12-18 11:05:12 +01:00
0fefc7c20e Merge branch 'master' into develop
Conflicts:
	src/Integrals_Bielec/mo_bi_integrals.irp.f
2017-12-18 10:20:10 +01:00
c83dc311b1 Fix compiling with gfortran 2017-12-18 10:19:23 +01:00
Anthony Scemama
0cf6d6c682
Merge LCPQ (#58)
* Should fix #215

* Fix path 

You should never modify the repo directly...
2017-12-18 09:35:14 +01:00
Anthony Scemama
87e00d415b
mrcc_zmq updated for recent changes (#57) 2017-12-18 09:34:06 +01:00
407abf5d77 Added character tables 2017-12-15 19:24:18 +01:00
816e70a683 Added symmetry detection 2017-12-14 19:03:51 +01:00
af229e7028 Load balancing in 4idx 2017-12-14 14:04:21 +01:00
31b3b7dd79 Fixed 4 idx 2017-12-12 22:56:09 +01:00
2ede44f483 Genius amazing parallelism 2017-12-12 16:56:14 +01:00
a6ed2457b4 Nested parallelism in 4idx 2017-12-12 16:26:48 +01:00
174496c523 Merge branch 'develop' of github.com:scemama/quantum_package into develop 2017-12-12 15:28:52 +01:00
60ecb0006f Fixed memory leak in 4idx 2017-12-12 15:28:27 +01:00
61d1a2b551 Fixed old FCI: 2017-12-08 17:07:28 +01:00
660e87bb30 Fixed one-body DM 2017-12-08 17:02:26 +01:00
f93cfb8a6f Revert 4idx 2017-12-08 16:17:54 +01:00
ad58d8c55d Removed ezfio_interface file 2017-12-08 14:12:39 +01:00
a3c3a32519 Merge branch 'master' of github.com:scemama/quantum_package 2017-12-08 14:12:20 +01:00
3747b3c2a8 Merge branch 'develop' of github.com:scemama/quantum_package into develop 2017-12-08 14:07:14 +01:00
f2da24ae4c Fixed psi_coef I/O bug 2017-12-08 11:49:58 +01:00
2472e63bd5 Removed parallelism in old selection 2017-12-08 10:48:09 +01:00
2b1d6bc9fc Cleaning 2017-12-08 09:45:18 +01:00
4f0a90bf6a Fixed EZFIO 2017-12-07 10:25:36 +01:00
97297f68a8 FCI with NOS 2017-12-07 10:02:59 +01:00
f7d715ba6c CIS doesn't read wf 2017-12-06 19:22:52 +01:00
garniron
a14e69bdb7
Merge branch 'master' into master 2017-12-06 16:16:44 +01:00
146e75b89a More tasks in AO-MO transformation 2017-12-05 19:10:53 +01:00
d98805b3e5 Added ZMQ 4idx 2017-12-05 18:54:10 +01:00
44f91e4187 MRCC merge with garniroy, broken 2017-12-04 12:04:46 +01:00
Anthony Scemama
a846375d25
MRCC stoch (#56)
* experimental mrcc_sto

* experimental (not working) delta_cancel

* delta_cancel was uninitialized

* mrcc dressing on first column ; mrcc_stoch estimates energy from dressing

* mrcc_zmq

* checkpointed mrcc_zmq

* corrected small bias - better balanced checkpoints

* checkpoints were triggered at wrong time

* hardcoded and arbitrary target absolute error for mrcc_zmq

* removed delta_ij_cancel

* removed useless parameter coef in mrcc_part_dress_1c
2017-12-04 10:49:37 +01:00
7131a21be6 Bug in analyze_wf 2017-12-04 10:31:54 +01:00
05ea4f54a9 Merge branch 'develop' of github.com:scemama/quantum_package into develop 2017-12-01 13:28:43 +01:00
803d079b50 Minor changes in slater rules 2017-12-01 13:28:40 +01:00
0c190934a8 Format in pseudo 2017-12-01 13:27:34 +01:00
f448c37461 Overlap of multiple states 2017-11-30 18:01:27 +01:00
2e5752f8f5 Parallelism OK with 50 nodes 2017-11-29 19:10:27 +01:00
db0e74bf37 Replace subs by funcs in ZMQ 2017-11-29 17:28:55 +01:00
2dea5ea1af Indentation 2017-11-29 13:56:48 +01:00
4a7a80679b Control in put/get 2017-11-29 13:53:24 +01:00
140a8e30fd Added control ID in zmq_state 2017-11-29 12:49:26 +01:00