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eede4e24d3
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Fixed ijkl bitmask
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2018-07-26 11:31:36 +02:00 |
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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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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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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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c48623a5c9
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Fixed parallelization bugs
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2018-06-08 01:20:31 +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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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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4b1a77c5c0
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Iterative sbk, broken
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2018-05-23 18:16:33 +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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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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4e55e36260
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Barycentric
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2018-05-07 15:21:28 +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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ebf96776dd
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Fixed Travis
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2018-02-27 19:13:31 +01:00 |
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Yann Garniron
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bd767bbb36
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i_h_j_s2 - optimization in mrcc_sto
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2018-02-26 11:33:32 +01:00 |
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9103c6cf52
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Fixed multi-state
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2018-01-10 18:55:08 +01:00 |
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b88a0eac78
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Removed output variables
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2018-01-05 14:38:32 +00:00 |
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7bb866e8ad
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Forgot file
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2017-12-18 18:05:06 +01:00 |
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e837d7d2ad
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Compiles
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2017-12-18 14:31:45 +01:00 |
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864a2955e1
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capitalize_ascii
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2017-12-18 14:07:17 +01:00 |
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87b0257dbe
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Fixed EZFIO
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2017-12-18 11:50:10 +01:00 |
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9196d3064e
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Removed ZMQ in 4idx (temporary)
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2017-12-18 11:26:38 +01:00 |
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a8254ef73c
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Removed ZMQ_PUSH
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2017-12-18 11:05:12 +01:00 |
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0fefc7c20e
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Merge branch 'master' into develop
Conflicts:
src/Integrals_Bielec/mo_bi_integrals.irp.f
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2017-12-18 10:20:10 +01:00 |
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660e87bb30
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Fixed one-body DM
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2017-12-08 17:02:26 +01:00 |
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3747b3c2a8
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2017-12-08 14:07:14 +01:00 |
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f2da24ae4c
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Fixed psi_coef I/O bug
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2017-12-08 11:49:58 +01:00 |
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2472e63bd5
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Removed parallelism in old selection
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2017-12-08 10:48:09 +01:00 |
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97297f68a8
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FCI with NOS
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2017-12-07 10:02:59 +01:00 |
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d98805b3e5
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Added ZMQ 4idx
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2017-12-05 18:54:10 +01:00 |
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803d079b50
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Minor changes in slater rules
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2017-12-01 13:28:40 +01:00 |
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2e5752f8f5
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Parallelism OK with 50 nodes
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2017-11-29 19:10:27 +01:00 |
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db0e74bf37
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Replace subs by funcs in ZMQ
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2017-11-29 17:28:55 +01:00 |
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2dea5ea1af
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Indentation
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2017-11-29 13:56:48 +01:00 |
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4a7a80679b
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Control in put/get
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2017-11-29 13:53:24 +01:00 |
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f7831c033a
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Fixed read wf
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2017-11-29 12:17:01 +01:00 |
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d680c85b8c
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Parallelism OK
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2017-11-28 15:51:21 +01:00 |
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c476aa1159
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MPI with I/O
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2017-11-28 14:20:17 +01:00 |
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1a5a4d5ff2
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Introduced MPI for EZFIO accesses
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2017-11-28 01:05:28 +01:00 |
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68967d2101
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Improved Parallelism
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2017-11-27 23:18:18 +01:00 |
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1705a29815
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Fixed travis
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2017-11-27 13:43:05 +01:00 |
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0df48e6b15
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Cleaning
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2017-11-27 11:28:16 +01:00 |
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12295ce7c0
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Removed aligns
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2017-11-27 10:58:32 +01:00 |
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