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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
|
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
|
missing end subroutine
|
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 |
|
Yann Garniron
|
c7f96406b3
|
bug in dIj - unsorted index
|
2016-06-20 14:09:40 +02:00 |
|
Yann Garniron
|
0e18a2790b
|
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
|
Forgot files
|
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 |
|
Yann Garniron
|
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
|
2016-06-16 00:14:02 +02:00 |
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ac40124ac6
|
Move mmap.f90
|
2016-06-15 14:23:19 +02:00 |
|
Yann Garniron
|
79cbe7b7f1
|
slow but working experimental lambda
|
2016-06-15 10:07:00 +02:00 |
|
Yann Garniron
|
8be7b96633
|
experimental lambda mrcc
|
2016-06-14 15:26:50 +02:00 |
|
Yann Garniron
|
5db286b027
|
experimental lambda
|
2016-06-14 14:37:46 +02:00 |
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39366f7ec1
|
mmap works for integrals
|
2016-06-14 13:59:05 +02:00 |
|
Yann Garniron
|
9b23430872
|
reactivated microlists
|
2016-06-14 09:22:32 +02:00 |
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20ad57e8c6
|
Merge branch 'master' into develop
|
2016-06-13 10:29:49 +02:00 |
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6dbbd976cf
|
Dressed dmc
|
2016-06-13 10:29:47 +02:00 |
|
Anthony Scemama
|
1bb1575da2
|
Merge pull request #167 from scemama/master
OpenMP Bug corrected
|
2016-06-06 23:30:11 +02:00 |
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|
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5502f94503
|
Allocatable minilist
|
2016-06-06 15:40:14 +02:00 |
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28cac78c05
|
Removed critical regions
|
2016-06-06 11:23:04 +02:00 |
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|
fae75d92cb
|
Merge branch 'master' into develop
|
2016-06-06 10:57:56 +02:00 |
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|
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eb827f1f5d
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2016-06-06 10:57:49 +02:00 |
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f00f11830e
|
Upgraded ZeroMQ
|
2016-06-06 10:56:28 +02:00 |
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|
ab67babe36
|
Upgraded ZMQ
|
2016-06-06 10:51:57 +02:00 |
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f6369660bd
|
Removed lck
|
2016-06-06 10:36:23 +02:00 |
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249325b911
|
OMP PARALLEL BUG
|
2016-06-06 10:25:19 +02:00 |
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85dfee525b
|
OMP PARALLEL BUG
|
2016-06-06 10:15:59 +02:00 |
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ac3f5f9893
|
Updated to zeromq 4.1.4
|
2016-06-06 10:12:20 +02:00 |
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c551af4de6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-06-06 09:32:44 +02:00 |
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|
|
16ac743aac
|
OpenMP lock bug
|
2016-06-06 09:31:51 +02:00 |
|
Yann GARNIRON
|
d296285946
|
changes in lambda
|
2016-06-03 16:45:11 +02:00 |
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|
|
61daec6ee6
|
Removed all libint stuff
|
2016-06-03 11:12:41 +02:00 |
|
Yann Garniron
|
acc8a8bb7e
|
dirty - corrected mrcepa/mrcc final PT2
|
2016-06-02 12:47:35 +02:00 |
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|
|
caa3e3f6a6
|
Added nuclear repulsion
|
2016-05-30 01:37:08 +02:00 |
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3eaec55215
|
Forgot file
|
2016-05-30 00:42:39 +02:00 |
|
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3781ca757e
|
Introduces full_ci_dressed
|
2016-05-30 00:29:37 +02:00 |
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|
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fbd2b11fc9
|
Introduce PT2 by generator in ZMQ
|
2016-05-29 23:24:18 +02:00 |
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e2f4857b83
|
Fetch i_generator from ZMQ
|
2016-05-29 22:38:06 +02:00 |
|
Yann GARNIRON
|
42dc213725
|
corrected mrcc for lage systems
|
2016-05-27 14:48:27 +02:00 |
|
Yann GARNIRON
|
39618c4300
|
corrected mrsc2 for large systems
|
2016-05-26 13:52:48 +02:00 |
|
|
|
3f2f870281
|
ZMQ socket options
|
2016-05-26 12:12:43 +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
|
33bd506328
|
working mrcc
|
2016-05-20 09:44:22 +02:00 |
|
