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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
|
Reduced error in MRCC
|
2017-03-03 10:41:55 +01:00 |
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6ea3216b98
|
Fixed MRCEPA0
|
2017-02-01 21:07:26 +01:00 |
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348032f200
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Solved MRPT_Utils problem
|
2016-12-12 21:26:01 +01:00 |
|
Anthony Scemama
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2b1c8cd5d8
|
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
|
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
|
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
|
2016-11-09 15:50:51 +01:00 |
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TApplencourt
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25b360a409
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Update documetation...
|
2016-11-01 17:07:55 -05:00 |
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1185d70be7
|
Removed all ipc between Fortran and OCaml
|
2016-10-18 23:45:44 +02:00 |
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2f1c7c5ce9
|
Small changes in MRCC
|
2016-10-18 23:07:03 +02:00 |
|
Yann Garniron
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b780a6540a
|
bugs in mrcepa0_general and mrcc_utils
|
2016-10-14 12:40:29 +02:00 |
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|
2b5c93a58a
|
Fixed tests
|
2016-10-07 19:45:25 +02:00 |
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18ff53e063
|
Improved diagonalization
|
2016-09-23 14:23:03 +02:00 |
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|
0112cf20f3
|
automatic make -C ocaml
|
2016-09-23 09:38:20 +02:00 |
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cc947afc89
|
Corrected PT2 for MRCC
|
2016-09-17 23:33:06 +02:00 |
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3ef5c490ef
|
Merge branch 'develop'
|
2016-09-11 22:46:16 +02:00 |
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c7d339bb10
|
PT2 OK
|
2016-09-11 22:45:40 +02:00 |
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|
fac640e39c
|
Patched apply_hole for temporary recompilation
|
2016-09-11 22:42:05 +02:00 |
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|
ff2dcf069e
|
Multiple generators per task
|
2016-08-03 00:18:53 +02:00 |
|
Yann Garniron
|
e2e28fb301
|
merge with scemama/develop
|
2016-07-27 16:06:44 +02:00 |
|
Yann Garniron
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bf1248eb86
|
working - no pt2
|
2016-07-19 15:00:20 +02:00 |
|
Yann Garniron
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59ace2439e
|
in progress - define number of determinants to add
|
2016-07-19 10:15:26 +02:00 |
|
Yann Garniron
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1bc8bb0a06
|
added lambda_type
|
2016-07-06 15:53:16 +02:00 |
|
Yann Garniron
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6481083bc3
|
N_states > 1
|
2016-07-06 15:43:21 +02:00 |
|
Yann Garniron
|
e319cb7f1d
|
ref-dependent amplitudes
|
2016-07-06 11:28:52 +02:00 |
|
Yann Garniron
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0e18a2790b
|
parallel AtA*X
|
2016-06-20 10:52:54 +02:00 |
|
Yann Garniron
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79cbe7b7f1
|
slow but working experimental lambda
|
2016-06-15 10:07:00 +02:00 |
|
Yann Garniron
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8be7b96633
|
experimental lambda mrcc
|
2016-06-14 15:26:50 +02:00 |
|
Yann Garniron
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5db286b027
|
experimental lambda
|
2016-06-14 14:37:46 +02:00 |
|
Yann Garniron
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9b23430872
|
reactivated microlists
|
2016-06-14 09:22:32 +02:00 |
|
Yann Garniron
|
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
|
c7c3e9d64b
|
corrected OMP
|
2016-05-20 12:28:20 +02:00 |
|
Yann Garniron
|
f8ece7d40b
|
added OMP - excitations as integer2
|
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
|
55138005a0
|
mrcc 2nd version - not working
|
2016-05-13 19:28:50 +02:00 |
|
Yann Garniron
|
a19543f6c7
|
alpha = triple-quadruple
|
2016-05-04 18:23:05 +02:00 |
|
Yann Garniron
|
d019657001
|
extra thread for collector
|
2016-05-04 17:30:55 +02:00 |
|
Yann Garniron
|
682d2b8f1e
|
fixed phases - no more isInCassd
|
2016-05-03 17:55:41 +02:00 |
|
Yann Garniron
|
f7b4a19adf
|
better isInCassd
|
2016-05-03 11:34:03 +02:00 |
|
Yann Garniron
|
23780fb7a9
|
forgot file
|
2016-04-29 16:28:12 +02:00 |
|
Yann Garniron
|
174b5d006e
|
optimized
|
2016-04-29 16:23:20 +02:00 |
|
Yann Garniron
|
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 |
|
Yann Garniron
|
07077cf883
|
faster mrsc2
|
2016-04-15 15:16:46 +02:00 |
|
Yann Garniron
|
7538187cf5
|
faster mrcepa0
|
2016-04-15 09:16:31 +02:00 |
|
Yann Garniron
|
65cdad8f18
|
dirty - noiter version
|
2016-04-11 17:43:02 +02:00 |
|
Yann Garniron
|
35d75d36a3
|
bug in delta_cas
|
2016-04-10 12:32:11 +02:00 |
|
Yann Garniron
|
2774af5bbd
|
experimental - OLD_LAMBDA and NO_MONO_DRESSING
|
2016-04-08 13:25:55 +02:00 |
|
Yann Garniron
|
f2fef4a6dc
|
added pt2 to mrsc2/mrcepa0
|
2016-04-07 17:54:13 +02:00 |
|
Yann Garniron
|
4298ab6ab0
|
bug in lambda_mrcc
|
2016-04-07 11:13:14 +02:00 |
|
Yann Garniron
|
a843dae541
|
fixed openmp + support for N_int and N_states > 1
|
2016-04-04 15:51:32 +02:00 |
|
Yann Garniron
|
cdb87937c8
|
added missing files
|
2016-04-01 23:31:48 +02:00 |
|
Yann Garniron
|
340b89b754
|
removed test leftover in mrsc2
|
2016-04-01 14:29:06 +02:00 |
|
Yann Garniron
|
48cb3b3ddc
|
different binaries for mrcepa0/mrsc2/mrsc2sub + corrected reversed index in mrcc_utils
|
2016-04-01 12:00:03 +02:00 |
|
Yann Garniron
|
cda419d0f7
|
added missing files
|
2016-03-11 20:26:50 +01:00 |
|
Yann Garniron
|
7f583946c2
|
experimental mrcepa0/mrsc2
|
2016-03-11 19:35:57 +01:00 |
|
Yann Garniron
|
f65aae9538
|
init mrcepa0
|
2016-03-04 16:52:46 +01:00 |
|