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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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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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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 |
|
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 |
|
Yann Garniron
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bf1248eb86
|
working - no pt2
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2016-07-19 15:00:20 +02:00 |
|
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 |
|
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 |
|
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 |
|
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 |
|
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 |
|
Yann Garniron
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79cbe7b7f1
|
slow but working experimental lambda
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2016-06-15 10:07:00 +02:00 |
|
Yann Garniron
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8be7b96633
|
experimental lambda mrcc
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2016-06-14 15:26:50 +02:00 |
|
Yann Garniron
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5db286b027
|
experimental lambda
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2016-06-14 14:37:46 +02:00 |
|
Yann Garniron
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9b23430872
|
reactivated microlists
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2016-06-14 09:22:32 +02:00 |
|
Yann Garniron
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acc8a8bb7e
|
dirty - corrected mrcepa/mrcc final PT2
|
2016-06-02 12:47:35 +02:00 |
|
Yann GARNIRON
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42dc213725
|
corrected mrcc for lage systems
|
2016-05-27 14:48:27 +02:00 |
|
Yann GARNIRON
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39618c4300
|
corrected mrsc2 for large systems
|
2016-05-26 13:52:48 +02:00 |
|
Yann Garniron
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c7c3e9d64b
|
corrected OMP
|
2016-05-20 12:28:20 +02:00 |
|
Yann Garniron
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f8ece7d40b
|
added OMP - excitations as integer2
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2016-05-20 11:27:39 +02:00 |
|
Yann Garniron
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33bd506328
|
working mrcc
|
2016-05-20 09:44:22 +02:00 |
|
Yann Garniron
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55138005a0
|
mrcc 2nd version - not working
|
2016-05-13 19:28:50 +02:00 |
|
Yann Garniron
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a19543f6c7
|
alpha = triple-quadruple
|
2016-05-04 18:23:05 +02:00 |
|
Yann Garniron
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d019657001
|
extra thread for collector
|
2016-05-04 17:30:55 +02:00 |
|
Yann Garniron
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682d2b8f1e
|
fixed phases - no more isInCassd
|
2016-05-03 17:55:41 +02:00 |
|
Yann Garniron
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f7b4a19adf
|
better isInCassd
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2016-05-03 11:34:03 +02:00 |
|
Yann Garniron
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23780fb7a9
|
forgot file
|
2016-04-29 16:28:12 +02:00 |
|
Yann Garniron
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174b5d006e
|
optimized
|
2016-04-29 16:23:20 +02:00 |
|
Yann Garniron
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eddc87531e
|
zmq mrsc2 - bad granularity
|
2016-04-28 09:55:07 +02:00 |
|
Yann Garniron
|
39f7631abc
|
working mrsc2
|
2016-04-26 17:27:21 +02:00 |
|
