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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 |
|
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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187d7dc66f
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Moved DavidsonDressed in plugins
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2018-02-19 15:14:17 +01:00 |
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218f39770c
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Cleaning
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2018-02-16 17:29:24 +01:00 |
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ee53802402
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Moved DavdisonDressed in plugins
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2018-02-09 19:32:04 +01:00 |
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0f75e345c0
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Forgot files
|
2018-02-09 18:23:05 +01:00 |
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d8b94c0473
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Fixed travis
|
2018-02-09 17:59:50 +01:00 |
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572639e632
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Renaming of modules
|
2018-02-09 17:19:23 +01:00 |
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8e689236be
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Forgot files
|
2018-02-08 22:22:21 +01:00 |
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e44c040434
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Fixed travis
|
2018-02-08 22:16:58 +01:00 |
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5f6349e7ac
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Generalized Davdison for dressed methods
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2018-02-08 17:48:47 +01:00 |
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9103c6cf52
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Fixed multi-state
|
2018-01-10 18:55:08 +01:00 |
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5e54333e0f
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2018-01-08 18:27:36 +01:00 |
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9d1ab2848d
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Fixed linear-dep threshold
|
2018-01-08 18:26:51 +01:00 |
|
Anthony Scemama
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41b774c064
|
Distributed davidson may have a bug...
|
2018-01-08 13:41:16 +01:00 |
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a68f3bb909
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Fixed travis
|
2018-01-05 18:15:34 +01:00 |
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79f6285472
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Fixed nuclei.irp.f
|
2018-01-05 14:39:19 +00:00 |
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b88a0eac78
|
Removed output variables
|
2018-01-05 14:38:32 +00:00 |
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ddc2dd44e9
|
Switched back to old 4-idx
|
2018-01-05 15:32:32 +01:00 |
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792288600d
|
Minor changes
|
2018-01-05 15:31:08 +01:00 |
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4a04e769c5
|
pin old core library
|
2017-12-20 18:02:55 +01:00 |
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d031148512
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Fix MPI
|
2017-12-19 11:54:20 +01:00 |
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17e0518410
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Revert input coordinates
|
2017-12-19 11:49:48 +01:00 |
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ac37a499d3
|
Removed debug print
|
2017-12-19 10:07:13 +01:00 |
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28afcc8c59
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Fixes #211
|
2017-12-19 09:59:46 +01:00 |
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7bb866e8ad
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Forgot file
|
2017-12-18 18:05:06 +01:00 |
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e837d7d2ad
|
Compiles
|
2017-12-18 14:31:45 +01:00 |
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864a2955e1
|
capitalize_ascii
|
2017-12-18 14:07:17 +01:00 |
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87b0257dbe
|
Fixed EZFIO
|
2017-12-18 11:50:10 +01:00 |
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9196d3064e
|
Removed ZMQ in 4idx (temporary)
|
2017-12-18 11:26:38 +01:00 |
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cf28b687e0
|
Merge branch 'feature/sym' into develop
|
2017-12-18 11:05:15 +01:00 |
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a8254ef73c
|
Removed ZMQ_PUSH
|
2017-12-18 11:05:12 +01:00 |
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0fefc7c20e
|
Merge branch 'master' into develop
Conflicts:
src/Integrals_Bielec/mo_bi_integrals.irp.f
|
2017-12-18 10:20:10 +01:00 |
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c83dc311b1
|
Fix compiling with gfortran
|
2017-12-18 10:19:23 +01:00 |
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816e70a683
|
Added symmetry detection
|
2017-12-14 19:03:51 +01:00 |
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af229e7028
|
Load balancing in 4idx
|
2017-12-14 14:04:21 +01:00 |
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31b3b7dd79
|
Fixed 4 idx
|
2017-12-12 22:56:09 +01:00 |
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2ede44f483
|
Genius amazing parallelism
|
2017-12-12 16:56:14 +01:00 |
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a6ed2457b4
|
Nested parallelism in 4idx
|
2017-12-12 16:26:48 +01:00 |
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174496c523
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2017-12-12 15:28:52 +01:00 |
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|
60ecb0006f
|
Fixed memory leak in 4idx
|
2017-12-12 15:28:27 +01:00 |
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|
|
660e87bb30
|
Fixed one-body DM
|
2017-12-08 17:02:26 +01:00 |
|
|
|
f93cfb8a6f
|
Revert 4idx
|
2017-12-08 16:17:54 +01:00 |
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3747b3c2a8
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2017-12-08 14:07:14 +01:00 |
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f2da24ae4c
|
Fixed psi_coef I/O bug
|
2017-12-08 11:49:58 +01:00 |
|
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|
2472e63bd5
|
Removed parallelism in old selection
|
2017-12-08 10:48:09 +01:00 |
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97297f68a8
|
FCI with NOS
|
2017-12-07 10:02:59 +01:00 |
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146e75b89a
|
More tasks in AO-MO transformation
|
2017-12-05 19:10:53 +01:00 |
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d98805b3e5
|
Added ZMQ 4idx
|
2017-12-05 18:54:10 +01:00 |
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|
05ea4f54a9
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2017-12-01 13:28:43 +01:00 |
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|
803d079b50
|
Minor changes in slater rules
|
2017-12-01 13:28:40 +01:00 |
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|
|
0c190934a8
|
Format in pseudo
|
2017-12-01 13:27:34 +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 |
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|
2dea5ea1af
|
Indentation
|
2017-11-29 13:56:48 +01:00 |
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|
4a7a80679b
|
Control in put/get
|
2017-11-29 13:53:24 +01:00 |
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|
|
140a8e30fd
|
Added control ID in zmq_state
|
2017-11-29 12:49:26 +01:00 |
|
|
|
f7831c033a
|
Fixed read wf
|
2017-11-29 12:17:01 +01:00 |
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|
|
8dd2dcb44f
|
Reduced memory in 4idx
|
2017-11-29 09:35:11 +01:00 |
|
|
|
d680c85b8c
|
Parallelism OK
|
2017-11-28 15:51:21 +01:00 |
|
|
|
c476aa1159
|
MPI with I/O
|
2017-11-28 14:20:17 +01:00 |
|
|
|
1a5a4d5ff2
|
Introduced MPI for EZFIO accesses
|
2017-11-28 01:05:28 +01:00 |
|
|
|
6b0b988ee8
|
Fixed overflow
|
2017-11-27 23:38:48 +01:00 |
|
|
|
68967d2101
|
Improved Parallelism
|
2017-11-27 23:18:18 +01:00 |
|
|
|
a9aeda4958
|
Packed tasks for PT2 stoch
|
2017-11-27 19:44:29 +01:00 |
|
|
|
fa7505ceca
|
Fixed qp_run
|
2017-11-27 17:18:14 +01:00 |
|
