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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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e4dfaa20bd
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Minor fix
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2018-05-23 13:18:01 +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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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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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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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
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2018-02-09 18:23:05 +01:00 |
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d8b94c0473
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Fixed travis
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2018-02-09 17:59:50 +01:00 |
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572639e632
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Renaming of modules
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2018-02-09 17:19:23 +01:00 |
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8e689236be
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Forgot files
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2018-02-08 22:22:21 +01:00 |
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e44c040434
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Fixed travis
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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
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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
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2018-01-08 18:26:51 +01:00 |
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Anthony Scemama
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41b774c064
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Distributed davidson may have a bug...
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2018-01-08 13:41:16 +01:00 |
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a68f3bb909
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Fixed travis
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2018-01-05 18:15:34 +01:00 |
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79f6285472
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Fixed nuclei.irp.f
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2018-01-05 14:39:19 +00:00 |
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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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ddc2dd44e9
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Switched back to old 4-idx
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2018-01-05 15:32:32 +01:00 |
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792288600d
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Minor changes
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2018-01-05 15:31:08 +01:00 |
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4a04e769c5
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pin old core library
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2017-12-20 18:02:55 +01:00 |
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d031148512
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Fix MPI
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2017-12-19 11:54:20 +01:00 |
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17e0518410
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Revert input coordinates
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2017-12-19 11:49:48 +01:00 |
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ac37a499d3
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Removed debug print
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2017-12-19 10:07:13 +01:00 |
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28afcc8c59
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Fixes #211
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2017-12-19 09:59:46 +01:00 |
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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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cf28b687e0
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Merge branch 'feature/sym' into develop
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2017-12-18 11:05:15 +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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c83dc311b1
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Fix compiling with gfortran
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2017-12-18 10:19:23 +01:00 |
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816e70a683
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Added symmetry detection
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2017-12-14 19:03:51 +01:00 |
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