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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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13c1b5d47c
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Restored symmetrization
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2016-11-30 11:32:40 +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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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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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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92c954143c
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Bug in MRSC2
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2016-11-20 22:14:06 +01:00 |
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38c6fc7bb8
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Implemented dressed S2 matrix
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2016-11-18 19:17:34 +01:00 |
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Thomas Applencourt
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1b5166cecc
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Merge pull request #176 from scemama/master
CAS_SD_ZMQ
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2016-11-16 18:15:01 -06:00 |
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508670f693
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Corrected bug in multi-state MRCC
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2016-11-15 18:39:44 +01:00 |
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80d0a9420e
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Corrected some bugs in MRCC
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2016-11-14 23:57:23 +01:00 |
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2b86f75527
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Fixed travis tests
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2016-11-14 19:56:54 +01:00 |
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b0497c6594
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Updated FCI for S2 eig
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2016-11-10 14:42:41 +01:00 |
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57632c6d87
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Added lambda_type=2
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2016-11-10 13:37:39 +01:00 |
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2a2e099bca
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Cleaned MRCC
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2016-11-09 15:50:51 +01:00 |
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TApplencourt
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25b360a409
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Update documetation...
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2016-11-01 17:07:55 -05:00 |
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1185d70be7
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Removed all ipc between Fortran and OCaml
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2016-10-18 23:45:44 +02:00 |
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2f1c7c5ce9
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Small changes in MRCC
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2016-10-18 23:07:03 +02:00 |
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Yann Garniron
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b780a6540a
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bugs in mrcepa0_general and mrcc_utils
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2016-10-14 12:40:29 +02:00 |
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2b5c93a58a
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Fixed tests
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2016-10-07 19:45:25 +02:00 |
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18ff53e063
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Improved diagonalization
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2016-09-23 14:23:03 +02:00 |
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0112cf20f3
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automatic make -C ocaml
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2016-09-23 09:38:20 +02:00 |
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cc947afc89
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Corrected PT2 for MRCC
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2016-09-17 23:33:06 +02:00 |
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3ef5c490ef
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Merge branch 'develop'
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2016-09-11 22:46:16 +02:00 |
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c7d339bb10
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PT2 OK
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2016-09-11 22:45:40 +02:00 |
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fac640e39c
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Patched apply_hole for temporary recompilation
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2016-09-11 22:42:05 +02:00 |
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ff2dcf069e
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Multiple generators per task
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2016-08-03 00:18:53 +02:00 |
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Yann Garniron
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e2e28fb301
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merge with scemama/develop
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2016-07-27 16:06:44 +02:00 |
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Yann Garniron
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bf1248eb86
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working - no pt2
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2016-07-19 15:00:20 +02:00 |
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Yann Garniron
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59ace2439e
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in progress - define number of determinants to add
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2016-07-19 10:15:26 +02:00 |
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Yann Garniron
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1bc8bb0a06
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added lambda_type
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2016-07-06 15:53:16 +02:00 |
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Yann Garniron
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6481083bc3
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N_states > 1
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2016-07-06 15:43:21 +02:00 |
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Yann Garniron
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e319cb7f1d
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ref-dependent amplitudes
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2016-07-06 11:28:52 +02:00 |
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Yann Garniron
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0e18a2790b
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parallel AtA*X
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2016-06-20 10:52:54 +02:00 |
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Yann Garniron
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79cbe7b7f1
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slow but working experimental lambda
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2016-06-15 10:07:00 +02:00 |
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Yann Garniron
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8be7b96633
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experimental lambda mrcc
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2016-06-14 15:26:50 +02:00 |
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Yann Garniron
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5db286b027
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experimental lambda
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2016-06-14 14:37:46 +02:00 |
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Yann Garniron
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9b23430872
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reactivated microlists
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2016-06-14 09:22:32 +02:00 |
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Yann Garniron
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acc8a8bb7e
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dirty - corrected mrcepa/mrcc final PT2
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2016-06-02 12:47:35 +02:00 |
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Yann GARNIRON
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42dc213725
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corrected mrcc for lage systems
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2016-05-27 14:48:27 +02:00 |
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Yann GARNIRON
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39618c4300
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corrected mrsc2 for large systems
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2016-05-26 13:52:48 +02:00 |
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Yann Garniron
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c7c3e9d64b
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corrected OMP
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2016-05-20 12:28:20 +02:00 |
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Yann Garniron
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f8ece7d40b
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added OMP - excitations as integer2
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2016-05-20 11:27:39 +02:00 |
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Yann Garniron
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33bd506328
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working mrcc
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2016-05-20 09:44:22 +02:00 |
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Yann Garniron
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55138005a0
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mrcc 2nd version - not working
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2016-05-13 19:28:50 +02:00 |
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Yann Garniron
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a19543f6c7
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alpha = triple-quadruple
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2016-05-04 18:23:05 +02:00 |
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Yann Garniron
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d019657001
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extra thread for collector
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2016-05-04 17:30:55 +02:00 |
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Yann Garniron
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682d2b8f1e
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fixed phases - no more isInCassd
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2016-05-03 17:55:41 +02:00 |
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Yann Garniron
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f7b4a19adf
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better isInCassd
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2016-05-03 11:34:03 +02:00 |
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Yann Garniron
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23780fb7a9
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forgot file
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2016-04-29 16:28:12 +02:00 |
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Yann Garniron
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174b5d006e
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optimized
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2016-04-29 16:23:20 +02:00 |
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Yann Garniron
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eddc87531e
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zmq mrsc2 - bad granularity
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2016-04-28 09:55:07 +02:00 |
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Yann Garniron
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39f7631abc
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working mrsc2
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2016-04-26 17:27:21 +02:00 |
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Yann Garniron
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07077cf883
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faster mrsc2
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2016-04-15 15:16:46 +02:00 |
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Yann Garniron
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7538187cf5
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faster mrcepa0
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2016-04-15 09:16:31 +02:00 |
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Yann Garniron
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65cdad8f18
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dirty - noiter version
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2016-04-11 17:43:02 +02:00 |
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Yann Garniron
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35d75d36a3
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bug in delta_cas
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2016-04-10 12:32:11 +02:00 |
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Yann Garniron
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2774af5bbd
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experimental - OLD_LAMBDA and NO_MONO_DRESSING
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2016-04-08 13:25:55 +02:00 |
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Yann Garniron
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f2fef4a6dc
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added pt2 to mrsc2/mrcepa0
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2016-04-07 17:54:13 +02:00 |
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Yann Garniron
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4298ab6ab0
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bug in lambda_mrcc
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2016-04-07 11:13:14 +02:00 |
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Yann Garniron
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a843dae541
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fixed openmp + support for N_int and N_states > 1
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2016-04-04 15:51:32 +02:00 |
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Yann Garniron
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cdb87937c8
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added missing files
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2016-04-01 23:31:48 +02:00 |
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Yann Garniron
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340b89b754
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removed test leftover in mrsc2
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2016-04-01 14:29:06 +02:00 |
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Yann Garniron
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48cb3b3ddc
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different binaries for mrcepa0/mrsc2/mrsc2sub + corrected reversed index in mrcc_utils
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2016-04-01 12:00:03 +02:00 |
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Yann Garniron
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cda419d0f7
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added missing files
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2016-03-11 20:26:50 +01:00 |
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Yann Garniron
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7f583946c2
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experimental mrcepa0/mrsc2
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2016-03-11 19:35:57 +01:00 |
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Yann Garniron
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f65aae9538
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init mrcepa0
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2016-03-04 16:52:46 +01:00 |
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