Anthony Scemama
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4ddd03bde2
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Merge pull request #48 from garniron/master
fragmentation bug in selection.irp.f
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2017-02-10 22:12:52 +01:00 |
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Yann Garniron
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3fd719ed7e
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fragmentation bug in selection.irp.f
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2017-02-10 19:52:44 +01:00 |
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9354d7f5f1
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Fixed many bugs
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2017-02-10 03:24:12 +01:00 |
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1bea2ef2d5
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Fixed selection
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2017-02-10 01:35:03 +01:00 |
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92d7bbd57e
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Fixed PT2 stoch: fragments broken
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2017-02-10 00:50:37 +01:00 |
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9a7db910d9
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Fixed distributed Davidson
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2017-02-08 20:54:15 +01:00 |
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20edbbd777
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More frequent teeth updates
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2017-02-01 22:25:27 +01:00 |
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245a2a90ed
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Fixed Travis
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2017-02-01 21:52:37 +01:00 |
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ca6672c250
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Removed PUSH/PULL
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2017-02-01 21:46:20 +01:00 |
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5f2407ce22
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Fixed Travis warning
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2017-02-01 21:39:34 +01:00 |
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6ea3216b98
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Fixed MRCEPA0
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2017-02-01 21:07:26 +01:00 |
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d1507c937a
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Optimized selection
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2017-02-01 20:49:21 +01:00 |
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b6b8f7bcba
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Accelerated selection
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2017-02-01 18:57:20 +01:00 |
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1dfc8979be
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Reduced nb of tooth fillings
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2017-02-01 17:53:53 +01:00 |
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fe5f640346
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Corrected bug in pt2stoch
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2017-02-01 17:00:39 +01:00 |
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ca0f0732c2
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Corrected bug in pt2_find
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2017-02-01 16:35:47 +01:00 |
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832585a6ca
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Acceleration of pt2_find
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2017-02-01 15:17:50 +01:00 |
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848fda1836
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Fixed n_core
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2017-02-01 14:15:18 +01:00 |
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17386004bd
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Acceleration of pt2_find
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2017-02-01 14:06:57 +01:00 |
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3bbc3980c5
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Corrected bug in pt2stoch
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2017-02-01 11:39:59 +01:00 |
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f56246b456
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-02-01 11:29:38 +01:00 |
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aac30f9b66
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Removed PUSH/PULL
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2017-02-01 11:29:17 +01:00 |
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edc3cde211
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Corrected bug in PT2
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2017-01-31 21:52:31 +01:00 |
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cdd59910ff
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Corrected for use with new irpf90
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2017-01-31 21:48:47 +01:00 |
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67fded7d18
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work on pt2 stoch
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2017-01-30 20:15:28 +01:00 |
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097083db47
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Repaired selection
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2017-01-30 09:38:04 +01:00 |
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b08ced8741
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Simplification
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2017-01-25 18:52:44 +01:00 |
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9e73ed6b1c
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Efficient fragmentation
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2017-01-25 17:42:25 +01:00 |
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27dd2420dd
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Bugs+fragments
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2017-01-25 16:24:02 +01:00 |
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Yann Garniron
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ca64c99c38
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Merge branch 'master' of https://github.com/scemama/quantum_package
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2017-01-18 16:06:48 +01:00 |
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9ef173e058
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Amazing new things
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2017-01-18 16:06:23 +01:00 |
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Yann Garniron
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786be9222e
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merge with scemama master
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2017-01-18 16:02:29 +01:00 |
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Yann Garniron
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1045bed51e
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Forgot pt2_stoch
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2017-01-18 15:59:14 +01:00 |
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Yann Garniron
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48adebac20
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bug correction - fixed zlib link
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2017-01-18 15:53:51 +01:00 |
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Yann GARNIRON
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042024f424
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teeth filling
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2017-01-18 08:42:17 +01:00 |
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ffe7eb1fae
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Forgot pt2_stoch.irp.f
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2017-01-16 18:51:01 +01:00 |
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9d754cdaee
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PT2 stoch OK
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2017-01-16 18:19:00 +01:00 |
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2fe656d418
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Cochonneries
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2017-01-16 16:31:49 +01:00 |
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Yann Garniron
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e93cd9cf32
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results given during iteration
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2017-01-16 14:05:24 +01:00 |
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89154c665a
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Merge branch 'garniron-master' into develop
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2017-01-13 13:20:26 +01:00 |
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252e604e7b
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Dos2Unix
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2017-01-13 13:18:59 +01:00 |
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Yann Garniron
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4908a68983
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fixed fragmentation
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2017-01-13 08:15:36 +01:00 |
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Yann Garniron
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28f1c57697
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removed single selection
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2017-01-12 17:34:42 +01:00 |
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Yann Garniron
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414a798168
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merge with MASTER
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2017-01-12 16:48:34 +01:00 |
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Yann Garniron
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9e11ebdc72
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Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
plugins/Full_CI_ZMQ/selection_double.irp.f
src/Davidson/diagonalization_hs2.irp.f
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2017-01-12 16:19:39 +01:00 |
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Yann Garniron
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c525fddf44
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forgot file
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2017-01-12 15:46:10 +01:00 |
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Yann Garniron
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fb1fa1af38
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hard-coded fragmentation of first generators
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2017-01-12 15:09:27 +01:00 |
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3979677a82
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MRSC2 no amplitudes
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2017-01-11 15:04:00 +01:00 |
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Yann Garniron
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6881056eaf
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pt2 slave
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2017-01-05 15:27:05 +01:00 |
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Yann Garniron
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5f21ec66e2
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working
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2017-01-04 14:44:18 +01:00 |
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Yann Garniron
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d1e52144d3
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bias at long runtime
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2017-01-04 13:41:37 +01:00 |
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Yann Garniron
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e1d014aa41
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init
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2017-01-04 10:06:41 +01:00 |
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0ef200d6b1
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Forgot files
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2016-12-29 22:11:17 +01:00 |
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82772b96c7
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MRCC_selected
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2016-12-29 22:00:41 +01:00 |
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fb5432abe0
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Better target_pt2_ratio_zmq
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2016-12-26 19:02:53 +01:00 |
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956c1e4680
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target_pt2_ratio_zmq
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2016-12-26 17:38:26 +01:00 |
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8cbe460f17
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Introduces PT2max ZMQ
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2016-12-26 17:11:44 +01:00 |
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3e37fcd12b
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Wf analyzis
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2016-12-19 13:27:16 +01:00 |
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fcf621e5e0
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Removed comments
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2016-12-13 09:41:41 +01:00 |
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348032f200
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Solved MRPT_Utils problem
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2016-12-12 21:26:01 +01:00 |
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Anthony Scemama
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2b1c8cd5d8
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Merge pull request #46 from LCPQ/master
Merge LCPQ
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2016-12-12 21:24:51 +01:00 |
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c07fa3ad36
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2016-12-12 14:24:39 +01:00 |
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05539f8a66
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Merge branch 'develop'
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2016-12-12 14:24:05 +01:00 |
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8348862975
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More applications of H in fci_zmq
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2016-12-12 14:22:52 +01:00 |
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2077a310db
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Merge branch 'develop'
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2016-12-12 12:24:02 +01:00 |
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f2719e33f5
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Fixed mrcc=2
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2016-12-12 12:16:56 +01:00 |
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b9255c1a51
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Minor changes
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2016-12-09 15:52:55 +01:00 |
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ee29506352
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Accelerated amplitudes
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2016-12-08 22:57:31 +01:00 |
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ca9d34864b
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threshold davidson = thres * 100
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2016-12-05 09:28:04 +01:00 |
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cde801f276
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Added missing file
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2016-12-02 13:24:58 +01:00 |
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366b0b66c2
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Updated travis script
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2016-12-02 12:07:19 +01:00 |
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07b48ef2f7
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Updated install scripts
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2016-12-02 12:04:38 +01:00 |
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d45d53be71
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Trying Multi-state
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2016-12-01 16:28:56 +01:00 |
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f9fce87440
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Removed radomization
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2016-11-30 22:49:03 +01:00 |
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3adf8cdcb7
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Accelerated MRSC2
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2016-11-30 21:20:36 +01:00 |
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eb8f1757ab
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Accelerated MRSC2
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2016-11-30 20:57:24 +01:00 |
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e9b7135b83
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Fixed: Bug in Davdison and Davidson_MRCC
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2016-11-30 20:09:50 +01:00 |
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222497d6ed
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Fixed Travis
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2016-11-30 18:53:13 +01:00 |
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bc1e564f17
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Fixed Travis
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2016-11-30 18:07:14 +01:00 |
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afcac055ca
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Merge branch 'develop'
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2016-11-30 17:12:46 +01:00 |
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3ac00cc410
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Merge branch 'master' into develop
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2016-11-30 17:05:08 +01:00 |
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d00c312361
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Moved MRPT_Utils
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2016-11-30 17:02:28 +01:00 |
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13c1b5d47c
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Restored symmetrization
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2016-11-30 11:32:40 +01:00 |
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45183fdd8d
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Fixed mrcc_selected
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2016-11-29 17:54:10 +01:00 |
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2dcb4eba0d
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Fixed Pseudo and dummy atoms
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2016-11-29 16:43:36 +01:00 |
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520bb45be8
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Accelerated selection
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2016-11-22 13:03:23 +01:00 |
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c2a7d25615
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FCI stops exactly at the required number of determinants
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2016-11-22 12:55:42 +01:00 |
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f326801e56
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Fixed mrcepa0_general.irp.f
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2016-11-21 23:31:28 +01:00 |
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94d7aed238
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Changed symmetrization of H_mrcc
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2016-11-21 23:17:43 +01:00 |
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c11dfed16b
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Improved convergence of multi-state
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2016-11-21 21:42:28 +01:00 |
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ae7e9361b9
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Improved convergence of multi-state
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2016-11-21 21:25:38 +01:00 |
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Yann Garniron
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aebc386a3e
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removed selection_single
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2016-11-21 13:45:32 +01:00 |
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f2fdcb379d
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Single state diagonalization in MRCC
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2016-11-20 22:55:10 +01:00 |
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7f9d19346e
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Fixed compilation
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2016-11-20 22:46:10 +01:00 |
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ebcbcd8d35
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-20 22:45:11 +01:00 |
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92c954143c
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Bug in MRSC2
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2016-11-20 22:14:06 +01:00 |
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fe11f2bace
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Improved state following
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2016-11-19 00:39:02 +01:00 |
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9a06b970de
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State following OK
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2016-11-18 22:22:46 +01:00 |
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1446bf9ace
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Cleaned Davidson
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2016-11-18 22:08:08 +01:00 |
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8c93d3b1a8
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State following seems to work
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2016-11-18 21:31:55 +01:00 |
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