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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c9d6f89aa8
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Change in MRCC_utils
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2016-07-18 16:22:42 +02:00 |
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Emmanuel Giner
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a0d5869054
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Modifs of fobo-scf
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2016-07-16 16:09:50 +02:00 |
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6a35e89755
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-07-15 15:31:23 +02:00 |
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6492f613a1
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Removed debug
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2016-07-15 15:31:16 +02:00 |
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Yann Garniron
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6f63767823
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in progress - iterations
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2016-07-13 18:12:25 +02:00 |
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Yann Garniron
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32e911cea8
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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
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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
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2016-07-13 09:06:06 +02:00 |
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4c436783ce
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Better Davidson parallelization
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2016-07-13 01:12:05 +02:00 |
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0c30dc29d3
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Corrected norm in MRCC
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2016-07-13 01:10:36 +02:00 |
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Yann Garniron
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1dff7b5426
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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
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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
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N_states > 1
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2016-07-06 15:43:21 +02:00 |
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e09386b43a
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Merge branch 'master' into develop
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2016-07-06 11:31:04 +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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f3d60d9a4c
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Merge branch 'master' into develop
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2016-07-06 11:29:50 +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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1aeaa392bb
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Added Trouiller-Martins Ag and Au pseudos
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2016-07-05 13:49:59 +02:00 |
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1157e22fab
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Periodic table up to Xe
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2016-07-04 18:25:22 +02:00 |
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025911df0b
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Optimized parallelism of AO ints
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2016-06-23 12:16:09 +02:00 |
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c707f3fee0
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Misplaced deallocate
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2016-06-20 17:39:55 +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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69f857b690
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missing end subroutine
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2016-06-20 16:21:13 +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
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bug in dIj - unsorted index
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2016-06-20 14:09:40 +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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5a4453b74e
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Accelerated pot_mo_ints.irp.f
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2016-06-17 12:42:59 +02:00 |
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27571fc087
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Forgot files
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2016-06-16 12:52:39 +02:00 |
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ff391db161
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mmap seems OK
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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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7c523340a2
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Merge branch 'master' into develop
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2016-06-16 00:14:14 +02:00 |
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149c69b161
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Bug in diagonalize CI
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2016-06-16 00:14:02 +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 |
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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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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
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reactivated microlists
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2016-06-14 09:22:32 +02:00 |
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20ad57e8c6
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Merge branch 'master' into develop
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2016-06-13 10:29:49 +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
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2016-06-06 23:30:11 +02:00 |
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5502f94503
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Allocatable minilist
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2016-06-06 15:40:14 +02:00 |
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28cac78c05
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Removed critical regions
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2016-06-06 11:23:04 +02:00 |
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