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Anthony Scemama
scemama
1 Followers
·
1 Following
Toulouse
https://scemama.mooo.com
Joined on
2019-05-21
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scemama
synced commits to
dev-lcpq
at
LCPQ/qp2
from mirror
2019-06-08 18:19:03 +02:00
cf4f9990bc
Updated citation.ccf
c7dedf49ed
More efficient multi-state selection
4c5759fe6f
Modified README
Compare 3 commits »
scemama
synced commits to
dev-lcpq
at
LCPQ/qp2
from mirror
2019-06-06 00:59:27 +02:00
c7ef5fc8c7
Fixed tests
3c6b417ae7
Type conversion
9c028127a0
Updated configure
ab10efa313
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
f36629173d
Updated configure
Compare 8 commits »
scemama
synced commits to
dev-lcpq
at
LCPQ/qp2
from mirror
2019-06-05 16:49:27 +02:00
b71579ab43
Moved print_e_components
7c285bddf3
Printing of components of energy:
453cfa0b65
Improved weights
04ca07a540
Modified weighted selection for exp
f514ba0acd
Fixed bug in deterministic variance
Compare 12 commits »
scemama
synced commits to
dev-lct
at
LCPQ/qp2
from mirror
2019-06-05 00:39:27 +02:00
71c186e67a
added gradients of the squared of the total density
scemama
synced commits to
dev-lct
at
LCPQ/qp2
from mirror
2019-06-01 00:19:27 +02:00
4093466b95
fixed little bug
419681278b
Merge branch 'dev-lct' of
https://github.com/QuantumPackage/qp2
into dev-lct
e13175e328
added regular_range_Hartree_operator
f343b5c00a
Merge branch 'dev-lcpq' into dev-lct
9acc90d659
Merge branch 'dev-lct' of
https://github.com/QuantumPackage/qp2
into dev-lct
Compare 45 commits »
scemama
synced commits to
master
at
LCPQ/QCaml
from mirror
2019-05-29 18:09:29 +02:00
5df7cecd9f
Modified integrals
scemama
synced commits to
master
at
LCPQ/QCaml
from mirror
2019-05-29 09:59:28 +02:00
e9a835d7b8
Missing file
55b58268f8
F12 without singles
f88409bfbd
F12 almost OK
ec19195a6f
Cholesky OK
5289d36b76
F12 correct
Compare 7 commits »
scemama
synced commits to
dev-lcpq
at
LCPQ/qp2
from mirror
2019-05-28 23:59:27 +02:00
6d15bf2c6d
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
96c17686b4
fixed bugs with dummy atom and becke grid
982855eeb5
AVX work with AMD
d50cca6f88
Updated atomic data
714d53363e
Update documentation and qp_set_frozne_core
Compare 18 commits »
scemama
created repository
scemama/Bit-Twiddling-Hacks
2019-05-28 18:14:32 +02:00
scemama
created repository
LCPQ/resultsFile
2019-05-28 17:56:55 +02:00
scemama
created repository
scemama/qp_plugins_scemama
2019-05-28 17:56:05 +02:00
scemama
synced commits to
dev-lcpq
at
LCPQ/qp2
from mirror
2019-05-28 15:49:27 +02:00
7f5448fd9e
Merge branch 'master' into dev-lcpq
20ca64fec9
Updated atomic data
b5111d0f62
Update documentation and qp_set_frozne_core
452bd1142f
NCSU ECP and Basis set (
#41
)
Compare 4 commits »
scemama
synced commits to
master
at
LCPQ/qp2
from mirror
2019-05-28 15:49:27 +02:00
bdc56d4ee3
Merge pull request
#42
from QuantumPackage/dev-lcpq
7f5448fd9e
Merge branch 'master' into dev-lcpq
20ca64fec9
Updated atomic data
b5111d0f62
Update documentation and qp_set_frozne_core
2a2d1050b5
Fixed tests
Compare 26 commits »
scemama
synced commits to
dev-lcpq
at
LCPQ/qp2
from mirror
2019-05-27 23:39:27 +02:00
2a2d1050b5
Fixed tests
d1716a8994
Fixed tests
Compare 2 commits »
scemama
synced commits to
dev-lcpq
at
LCPQ/qp2
from mirror
2019-05-27 15:29:27 +02:00
ef0e239c6c
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
e6a42a950b
Fixing travis
de5f962429
research.bib
7ddc21ee5b
Deterministic PT2 for < 1000 dets
c376dec776
Added EPYC config file
Compare 19 commits »
scemama
synced commits to
dev-lct
at
LCPQ/qp2
from mirror
2019-05-27 15:29:27 +02:00
da51f0960b
Merge branch 'dev-lct' of
https://github.com/QuantumPackage/qp2
into dev-lct
6584a0c707
added missing dependency inao_two_e_erf_ints/two_e_integrals_erf.irp.f
Compare 2 commits »
scemama
synced commits to
master
at
LCPQ/qp2
from mirror
2019-05-25 07:19:27 +02:00
452bd1142f
NCSU ECP and Basis set (
#41
)
scemama
synced commits to
dev-lcpq
at
LCPQ/qp2
from mirror
2019-05-24 23:09:27 +02:00
d9189285a7
Added EPYC config file
1d33bd119b
Merge pull request
#39
from QuantumPackage/dev-lcpq
Compare 2 commits »
scemama
synced commits to
dev-lct
at
LCPQ/qp2
from mirror
2019-05-23 22:59:27 +02:00
5e732b0f61
modified stuffs
scemama
synced commits to
develop
at
LCPQ/qmcchem
from mirror
2019-05-23 15:10:06 +02:00
4edcec78db
python2
b0b0987274
Zero variance almost OK
Compare 2 commits »
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