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c9d6f89aa8
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Change in MRCC_utils
|
2016-07-18 16:22:42 +02:00 |
|
Yann Garniron
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6f63767823
|
in progress - iterations
|
2016-07-13 18:12:25 +02:00 |
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Yann Garniron
|
32e911cea8
|
union microlist
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2016-07-13 13:17:26 +02:00 |
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Yann Garniron
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ece06c79ae
|
actually working except for ZMQ...
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2016-07-13 11:32:31 +02:00 |
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d49776cad7
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Travis did not compile
|
2016-07-13 09:06:06 +02:00 |
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0c30dc29d3
|
Corrected norm in MRCC
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2016-07-13 01:10:36 +02:00 |
|
Yann Garniron
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1dff7b5426
|
working except for ZMQ
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2016-07-12 14:29:17 +02:00 |
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Yann Garniron
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59cf09ad65
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init
|
2016-07-11 12:36:58 +02:00 |
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862883cbde
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Merge branch 'garniron-master' into develop
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2016-07-07 13:31:29 +02:00 |
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dd441417e8
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Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
config/ifort.cfg
data/pseudo/tn_df
plugins/MRCC_Utils/H_apply.irp.f
src/Determinants/H_apply_zmq.template.f
src/Determinants/davidson.irp.f
src/Utils/LinearAlgebra.irp.f
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2016-07-07 13:30:58 +02:00 |
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dccd92d351
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Minilist
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2016-07-07 12:48:07 +02:00 |
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Yann Garniron
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ee257c3d6f
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merge with LCPQ
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2016-07-06 16:15:47 +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
|
N_states > 1
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2016-07-06 15:43:21 +02:00 |
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4b56ae9a3f
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Merge branch 'LCPQ-master'
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2016-07-06 11:30:47 +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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8e02fe0497
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Selection criterion fixed in var_pt2_ratio
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2016-07-05 14:03:03 +02:00 |
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2d0c39edc9
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Avoid NaN
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2016-06-20 17:09:39 +02:00 |
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Yann Garniron
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df83a33cac
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renormalize x_new
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2016-06-20 15:02:47 +02:00 |
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Yann Garniron
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c7f96406b3
|
bug in dIj - unsorted index
|
2016-06-20 14:09:40 +02:00 |
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Yann Garniron
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0e18a2790b
|
parallel AtA*X
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2016-06-20 10:52:54 +02:00 |
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ff391db161
|
mmap seems OK
|
2016-06-16 12:47:08 +02:00 |
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Yann Garniron
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d55b0a0b5e
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lambda using matrix products
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2016-06-16 11:58:59 +02:00 |
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ac40124ac6
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Move mmap.f90
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2016-06-15 14:23:19 +02:00 |
|
Yann Garniron
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79cbe7b7f1
|
slow but working experimental lambda
|
2016-06-15 10:07:00 +02:00 |
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Yann Garniron
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8be7b96633
|
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
|
experimental lambda
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2016-06-14 14:37:46 +02:00 |
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39366f7ec1
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mmap works for integrals
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2016-06-14 13:59:05 +02:00 |
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Yann Garniron
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9b23430872
|
reactivated microlists
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2016-06-14 09:22:32 +02:00 |
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6dbbd976cf
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Dressed dmc
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2016-06-13 10:29:47 +02:00 |
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Anthony Scemama
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1bb1575da2
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Merge pull request #167 from scemama/master
OpenMP Bug corrected
|
2016-06-06 23:30:11 +02:00 |
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f00f11830e
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Upgraded ZeroMQ
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2016-06-06 10:56:28 +02:00 |
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c551af4de6
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-06-06 09:32:44 +02:00 |
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16ac743aac
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OpenMP lock bug
|
2016-06-06 09:31:51 +02:00 |
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Yann GARNIRON
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d296285946
|
changes in lambda
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2016-06-03 16:45:11 +02:00 |
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61daec6ee6
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Removed all libint stuff
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2016-06-03 11:12:41 +02:00 |
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Yann Garniron
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acc8a8bb7e
|
dirty - corrected mrcepa/mrcc final PT2
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2016-06-02 12:47:35 +02:00 |
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caa3e3f6a6
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Added nuclear repulsion
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2016-05-30 01:37:08 +02:00 |
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3eaec55215
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Forgot file
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2016-05-30 00:42:39 +02:00 |
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3781ca757e
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Introduces full_ci_dressed
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2016-05-30 00:29:37 +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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3f2f870281
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ZMQ socket options
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2016-05-26 12:12:43 +02:00 |
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Yann Garniron
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c7c3e9d64b
|
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
|
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
|
mrcc 2nd version - not working
|
2016-05-13 19:28:50 +02:00 |
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67fd40626d
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Merge branch 'master' of https://github.com/scemama/quantum_package
Conflicts:
config/ifort.cfg
plugins/FOBOCI/H_apply_dressed_autonom.irp.f
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2016-05-13 10:25:50 +02:00 |
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08e557dac4
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Repaired ZMQ
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2016-05-10 23:21:38 +02:00 |
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Yann Garniron
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a19543f6c7
|
alpha = triple-quadruple
|
2016-05-04 18:23:05 +02:00 |
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Yann Garniron
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d019657001
|
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
|
fixed phases - no more isInCassd
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2016-05-03 17:55:41 +02:00 |
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garniron
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6682cfad2d
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Merge pull request #13 from scemama/master
merge with scemama
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2016-05-03 13:11:11 +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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1354ab86fb
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Optim MRCC + davidson
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2016-05-02 17:06:18 +02:00 |
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d35d555eda
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Davidson thresold
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2016-05-02 10:31:57 +02:00 |
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Yann Garniron
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23780fb7a9
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forgot file
|
2016-04-29 16:28:12 +02:00 |
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Yann Garniron
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174b5d006e
|
optimized
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2016-04-29 16:23:20 +02:00 |
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Yann Garniron
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eddc87531e
|
zmq mrsc2 - bad granularity
|
2016-04-28 09:55:07 +02:00 |
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Yann Garniron
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39f7631abc
|
working mrsc2
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2016-04-26 17:27:21 +02:00 |
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|
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5da6a5afa1
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Merge branch 'master' into develop
|
2016-04-16 21:18:44 +02:00 |
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Yann Garniron
|
07077cf883
|
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
|
faster mrcepa0
|
2016-04-15 09:16:31 +02:00 |
|
Yann Garniron
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65cdad8f18
|
dirty - noiter version
|
2016-04-11 17:43:02 +02:00 |
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ac58cfd0ce
|
Forgot files
|
2016-04-11 10:48:36 +02:00 |
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0821e76995
|
Extract CAS
|
2016-04-11 10:39:27 +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 |
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3298edad85
|
Removed normalization of psi_ref in lambda_MRCC
|
2016-04-07 10:55:21 +02:00 |
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|
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b4b8a01be3
|
Corrected libint bug
|
2016-04-06 21:23:26 +02:00 |
|
garniron
|
690dfb5bb6
|
Merge pull request #12 from scemama/master
merge with scemama
|
2016-04-05 11:23:12 +02:00 |
|
Yann Garniron
|
a843dae541
|
fixed openmp + support for N_int and N_states > 1
|
2016-04-04 15:51:32 +02:00 |
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a871bc451b
|
Merge branch 'master' into develop
|
2016-04-04 11:03:31 +02:00 |
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d20c63f0fe
|
Forgot H_apply
|
2016-04-01 23:46:24 +02:00 |
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|
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27b7c34106
|
MRCC+PT2
|
2016-04-01 23:33:58 +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 |
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|
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dd8647d5aa
|
Introduced provider for psi_ref_coef_normalized
|
2016-04-01 01:32:23 +02:00 |
|
|
|
3b2735886e
|
Test in lambda
|
2016-04-01 00:05:44 +02:00 |
|
Yann Garniron
|
993a034f07
|
Merge branch 'master' into mrcepa0
|
2016-03-31 17:16:58 +02:00 |
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|
|
1ae3e9b5f4
|
Official Lambda_MRCC
|
2016-03-31 16:48:23 +02:00 |
|
Yann Garniron
|
306a86d33b
|
Merge branch 'master' into mrcepa0
Conflicts:
ocaml/.gitignore
ocaml/qp_edit.ml
plugins/MRCC_Utils/mrcc_utils.irp.f
|
2016-03-31 11:57:19 +02:00 |
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|
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39d4186d28
|
Removed extra MRCC iteration
|
2016-03-31 11:51:25 +02:00 |
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|
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2cd7922b81
|
changed lambda mrcc
|
2016-03-31 10:59:46 +02:00 |
|
|
|
c05bbc8758
|
Corrected MRCC bug
Conflicts:
plugins/MRCC_Utils/mrcc_utils.irp.f
|
2016-03-31 10:51:09 +02:00 |
|
Yann Garniron
|
1469822e94
|
corrected bug in MRCC
|
2016-03-31 10:40:39 +02:00 |
|
|
|
71e7c51608
|
Added mrcc_noiter
|
2016-03-30 21:34:53 +02:00 |
|
|
|
a196526f8c
|
Improved MRCC
|
2016-03-30 21:33:38 +02:00 |
|
Yann Garniron
|
c7de30e580
|
microlist for MRCC
|
2016-03-30 17:37:22 +02:00 |
|
|
|
7587b2bff9
|
Merge branch 'master' into develop
|
2016-03-30 01:21:48 +02:00 |
|
|
|
c504518542
|
MRCC acceleration
|
2016-03-29 23:18:26 +02:00 |
|
|
|
a6911ff85b
|
Fixed compilation
|
2016-03-29 21:16:40 +02:00 |
|
|
|
37f091845c
|
Updated lambda MRCC
|
2016-03-29 14:13:02 +02:00 |
|
|
|
57709397d1
|
Cleaning
|
2016-03-28 23:45:25 +02:00 |
|
|
|
d6b970e8a7
|
Auto-generation of libint required files
|
2016-03-22 13:28:03 +01:00 |
|
Emmanuel Giner
|
1b376ec135
|
rm Molden/aos.irp.f
|
2016-03-15 01:16:56 +01:00 |
|
Emmanuel Giner
|
7c01f2c003
|
moved Molden/aos.irp.f in AO_Basis/aos.irp.f
|
2016-03-15 01:16:24 +01:00 |
|
