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60164de0c0
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Accelerated selection
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2017-03-30 01:13:27 +02:00 |
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78198688ef
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Perturbative Triples
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2017-03-23 14:48:21 +01:00 |
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010afbc4f6
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Perturbative triples deactivated
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2017-03-17 12:17:05 +01:00 |
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0aadde30a0
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OMP atomic
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2017-03-06 18:55:53 +01:00 |
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8a5a671e31
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Reduced error in MRCC
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2017-03-03 10:41:55 +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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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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