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257d7004aa
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OpenMP in save_MRCC_wf
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2018-07-25 01:13:04 +02:00 |
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76cc05f7cd
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Save MRCC WF
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2018-07-24 17:59:14 +02:00 |
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1453c46700
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Fixed PT2 in FCI_ZMQ
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2018-07-03 15:42:52 +02:00 |
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e68bd1f98a
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Added 1/c0^2 weight in selection
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2018-07-03 15:30:26 +02:00 |
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e89242ce97
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Set HWM to 1
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2018-07-02 13:58:22 +02:00 |
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5627445e6f
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Removed rmcc_zmq from tests
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2018-06-28 10:38:57 +02:00 |
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df5fee1647
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Merge lpqsv26:~/quantum_package
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2018-06-25 14:23:41 +02:00 |
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ca263297bf
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Fixed selection
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2018-06-25 14:18:46 +02:00 |
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7f1099f80f
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Merge branch 'LCPQ-master'
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2018-06-25 12:41:22 +02:00 |
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Kevin Gasperich
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f9e473d703
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square determinant coefficients (#242)
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2018-06-25 09:34:06 +02:00 |
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968fab8c85
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Merge branch 'master' of https://github.com/scemama/quantum_package
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2018-06-20 09:18:46 +02:00 |
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0cc458a23f
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Occupation numbers in EZFIO
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2018-06-19 11:14:44 +02:00 |
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28096c2d83
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Merge branch 'garniron-alpha_factory'
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2018-06-18 18:02:34 +02:00 |
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6d05caffd5
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Memory model
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2018-06-08 21:37:08 +02:00 |
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ef92609192
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timeouts
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2018-06-08 02:09:42 +02:00 |
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c48623a5c9
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Fixed parallelization bugs
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2018-06-08 01:20:31 +02:00 |
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2e326c33e3
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Integrals_Bielec/map_integrals.irp.f
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2018-06-07 19:31:15 +02:00 |
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fe53949f63
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Optimized MPI
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2018-06-07 19:26:57 +02:00 |
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261a8f6dfd
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Accelerated integrals
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2018-06-07 16:20:37 +02:00 |
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c46635c5ed
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Tuning
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2018-06-06 21:21:42 +02:00 |
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535a3402d8
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Adjust ntasks with time
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2018-06-06 13:09:30 +02:00 |
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9f127c40a7
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Fixed parallel runs
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2018-06-05 22:32:06 +02:00 |
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ace711ae14
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Parallel bugs fixed
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2018-06-05 17:51:10 +02:00 |
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54986d9d8f
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-05-30 13:47:08 +02:00 |
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7be923f801
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Davidson N_states_diag incrementing
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2018-05-30 13:46:48 +02:00 |
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ba1f94d13d
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Fixed state-averaged weights
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2018-05-25 16:42:53 +02:00 |
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50b12bcacb
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L3 weight
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2018-05-25 15:03:12 +02:00 |
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db6ab659a1
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S2
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2018-05-24 16:19:27 +02:00 |
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4b1a77c5c0
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Iterative sbk, broken
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2018-05-23 18:16:33 +02:00 |
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e4dfaa20bd
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Minor fix
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2018-05-23 13:18:01 +02:00 |
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Kevin Gasperich
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1eb1e49b60
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change 1->2 for beta electron part of cas bitmask
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2018-05-22 15:37:59 -05:00 |
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Kevin Gasperich
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bfb0c8732c
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corrected conditional related to data types (#234)
difference between out_val and tmp_val is integral_kind (instead of key_kind)
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2018-05-22 20:51:43 +02:00 |
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9245c090e2
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debugging
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2018-05-22 19:11:10 +02:00 |
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Anthony Scemama
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054421533f
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merge master (#71)
* Change the url for GMP. The officiel website is down sometime
* fixed incorrect indices in checking of reverse bielec indexing function (#233)
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2018-05-22 14:56:43 +02:00 |
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470ad73484
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Fixed bug in MPI multistate
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2018-05-18 23:12:19 +02:00 |
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Kevin Gasperich
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156c797ec9
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fixed incorrect indices in checking of reverse bielec indexing function (#233)
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2018-05-17 18:25:34 +02:00 |
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ab0d5640db
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Fixed segfault
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2018-05-17 17:21:42 +02:00 |
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cfaebcfe99
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Removed print
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2018-05-09 09:44:38 +02:00 |
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596cb71894
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Fixed reading MOs
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2018-05-07 23:49:46 +02:00 |
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de60a016c8
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Delete tree_dependency.png
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2018-05-07 23:44:58 +02:00 |
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8461e74ed0
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Fixed reading MOs
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2018-05-07 23:30:32 +02:00 |
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c9865c6fde
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Cleaning in mmap
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2018-05-07 15:52:14 +02:00 |
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4e55e36260
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Barycentric
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2018-05-07 15:21:28 +02:00 |
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db72510ce4
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Python2
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2018-05-02 19:52:23 +02:00 |
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f3a79c2316
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Barycentric energy
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2018-04-12 15:29:44 +02:00 |
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4cbe7d33a2
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debug
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2018-03-29 10:31:35 +02:00 |
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5a8ab847b9
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Multistate dressing OK
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2018-03-23 13:47:47 +01:00 |
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b3bade7c9f
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debug in abort
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2018-03-20 08:52:46 +01:00 |
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8f6e7f4a40
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Added Bk module
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2018-03-05 17:04:26 +01:00 |
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ebf96776dd
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Fixed Travis
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2018-02-27 19:13:31 +01:00 |
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