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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 |
|
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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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 |
|
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 |
|
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 |
|
Yann Garniron
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c525fddf44
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forgot file
|
2017-01-12 15:46:10 +01:00 |
|
Yann Garniron
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fb1fa1af38
|
hard-coded fragmentation of first generators
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2017-01-12 15:09:27 +01:00 |
|
Yann Garniron
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6881056eaf
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pt2 slave
|
2017-01-05 15:27:05 +01:00 |
|
Yann Garniron
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5f21ec66e2
|
working
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2017-01-04 14:44:18 +01:00 |
|
Yann Garniron
|
d1e52144d3
|
bias at long runtime
|
2017-01-04 13:41:37 +01:00 |
|
Yann Garniron
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e1d014aa41
|
init
|
2017-01-04 10:06:41 +01:00 |
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fb5432abe0
|
Better target_pt2_ratio_zmq
|
2016-12-26 19:02:53 +01:00 |
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956c1e4680
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target_pt2_ratio_zmq
|
2016-12-26 17:38:26 +01:00 |
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8cbe460f17
|
Introduces PT2max ZMQ
|
2016-12-26 17:11:44 +01:00 |
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348032f200
|
Solved MRPT_Utils problem
|
2016-12-12 21:26:01 +01:00 |
|
Anthony Scemama
|
2b1c8cd5d8
|
Merge pull request #46 from LCPQ/master
Merge LCPQ
|
2016-12-12 21:24:51 +01:00 |
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8348862975
|
More applications of H in fci_zmq
|
2016-12-12 14:22:52 +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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d45d53be71
|
Trying Multi-state
|
2016-12-01 16:28:56 +01:00 |
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|
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bc1e564f17
|
Fixed Travis
|
2016-11-30 18:07:14 +01:00 |
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|
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520bb45be8
|
Accelerated selection
|
2016-11-22 13:03:23 +01:00 |
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c2a7d25615
|
FCI stops exactly at the required number of determinants
|
2016-11-22 12:55:42 +01:00 |
|
Yann Garniron
|
aebc386a3e
|
removed selection_single
|
2016-11-21 13:45:32 +01:00 |
|
Thomas Applencourt
|
1b5166cecc
|
Merge pull request #176 from scemama/master
CAS_SD_ZMQ
|
2016-11-16 18:15:01 -06:00 |
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3407b6df85
|
Resized array energy
|
2016-11-16 21:28:10 +01:00 |
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6c452bb63a
|
Fixed selection slave
|
2016-11-16 15:18:24 +01:00 |
|
|
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ba04ee0170
|
Added selection_cassd_slave
|
2016-11-16 14:52:12 +01:00 |
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|
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4ab7c939e9
|
Better load balancing in fci and cassd
|
2016-11-16 14:00:51 +01:00 |
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|
|
2b86f75527
|
Fixed travis tests
|
2016-11-14 19:56:54 +01:00 |
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|
|
9dcc0ba7d9
|
Forgot file
|
2016-11-14 17:55:33 +01:00 |
|
|
|
8ef4332406
|
Introduced CASSD ZMQ
|
2016-11-14 15:50:28 +01:00 |
|
|
|
b51cfbcfbe
|
Forgot file
|
2016-11-11 23:42:59 +01:00 |
|
|
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fe54cb2675
|
Introduced PT2 energy denomitator provider
|
2016-11-11 23:07:58 +01:00 |
|
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b0497c6594
|
Updated FCI for S2 eig
|
2016-11-10 14:42:41 +01:00 |
|
|
|
7ac373c1b3
|
Fixed make_s2_eigenfunction
|
2016-11-08 11:07:17 +01:00 |
|
|
|
ab7735e3f3
|
Accelerated (7%) access to integrals in PT2
|
2016-11-04 19:15:45 +01:00 |
|
|
|
4aec6f2f00
|
Gained 10% by merging selection files
|
2016-11-04 18:39:36 +01:00 |
|
