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Anthony Scemama
scemama
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1 Following
Toulouse
https://scemama.mooo.com
Joined on
2019-05-21
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scemama
synced commits to
gh-pages
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LCPQ/qp2
from mirror
2019-07-09 17:51:17 +02:00
d59db449b8
www
ee9ccde67e
Update
b5e6dc5fe4
minor chages
26fa5a9d5e
https
68e2978aba
qp_box
Compare 5 commits »
scemama
synced commits to
master
at
LCPQ/qp2
from mirror
2019-07-09 17:51:17 +02:00
edd2276b75
Fixed usleep
1120d572fa
Cleaning allocation of string
a6c95879de
Merge pull request
#50
from QuantumPackage/bugfix
3763767f77
Fix bug with deterministic PT2
Compare 4 commits »
scemama
synced commits to
dev-lct
at
LCPQ/qp2
from mirror
2019-07-08 17:41:17 +02:00
e7834fa7c5
beginning to make work
scemama
synced commits to
casscf
at
LCPQ/qp2
from mirror
2019-07-06 09:29:21 +02:00
3f69f95275
Optimized Hessian
970fd8837a
OpenMP in Hessian
a744bc30d4
Fast 4-idx transformation
0336738109
Working on fast integrals
932befb2bb
Properly ordered natural MOs
Compare 5 commits »
scemama
synced commits to
dev-lct
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LCPQ/qp2
from mirror
2019-07-05 17:19:21 +02:00
53eb7f5531
compiles
b1c7c121b2
working on pert rdms
25b20651ba
fixed compilation bugs
fd118fcc75
beginning to compute perturbative rdm
62f82b03c0
OPENMP TWO-RDM
Compare 5 commits »
scemama
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dev-lct
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LCPQ/qp2
from mirror
2019-07-05 01:09:21 +02:00
e3779e3c63
bug fixed in openmp 2 rdms
887afe97b4
two rdm seems to work with buffer, ready for openmp
59aaf3806d
the alpha/beta single work
Compare 3 commits »
scemama
synced commits to
dev-lct
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LCPQ/qp2
from mirror
2019-07-04 16:59:21 +02:00
919662ee0b
beginning to rewrite two_rdm
a599079240
Merge branch 'casscf' into dev-lct
62ef1526a2
OpenMP in bielec construction
721f5a662b
OpenMP in 4idx
1018c686a9
dgemm
Compare 15 commits »
scemama
synced commits to
dev-lct
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LCPQ/qp2
from mirror
2019-07-04 08:49:21 +02:00
55286d7889
improvement in casscf with CISD, CISDTQ and so on
scemama
synced commits to
casscf
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LCPQ/qp2
from mirror
2019-07-04 00:39:21 +02:00
62ef1526a2
OpenMP in bielec construction
721f5a662b
OpenMP in 4idx
1018c686a9
dgemm
21dc0f5380
dgemm
0c2bf90cc5
DGEMM in 4-idx natorb
Compare 5 commits »
scemama
synced commits to
master
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LCPQ/qp2
from mirror
2019-07-03 16:29:21 +02:00
3967b197fa
Biblio
scemama
synced commits to
casscf
at
LCPQ/qp2
from mirror
2019-07-03 00:19:21 +02:00
05df77ddb8
Fixed previous commit
1db247b27e
n_core -> n_core_inactive
Compare 2 commits »
scemama
synced commits to
casscf
at
LCPQ/qp2
from mirror
2019-07-02 16:09:21 +02:00
e69b2d6b25
Cleaning in bitmasks
e42a4d8fc5
Minor changes
cfaa8be875
Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf
d9b9190c06
Merge branch 'dev' into casscf
4f7eefccfd
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Compare 6 commits »
scemama
synced commits to
dev-lct
at
LCPQ/qp2
from mirror
2019-07-02 16:09:21 +02:00
c6e59030de
all states 2rdm work
7df2c2a20c
trying to do stuffs in multi state rdms
39da8cad5b
renamed two-rdm for explicit separation between all states and state average
18ef6ab116
adding all states routines properly
3abbef9364
Merge remote-tracking branch 'origin/casscf' into dev-lct
Compare 35 commits »
scemama
synced commits to
dev
at
LCPQ/qp2
from mirror
2019-07-01 15:59:22 +02:00
4f7eefccfd
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2794b889d5
Fixed travis
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scemama
synced commits to
dev-lct
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LCPQ/qp2
from mirror
2019-07-01 15:59:22 +02:00
81e9590f86
added some missing files
scemama
synced commits to
casscf
at
LCPQ/qp2
from mirror
2019-06-29 23:49:10 +02:00
3c9728be99
comments
57eabff675
added documentation for the two-rdm
Compare 2 commits »
scemama
synced commits to
casscf
at
LCPQ/qp2
from mirror
2019-06-28 23:39:10 +02:00
78fe995f55
getting there with active orbitals
de7e1f7095
added test for energy
c90c49b56c
beginning to do it directly in physicist
e9724fa8c7
beginning to work on general routine for 2rdm
Compare 4 commits »
scemama
synced commits to
casscf
at
LCPQ/qp2
from mirror
2019-06-28 07:29:10 +02:00
4445ac6c60
Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf
d742bdd655
Cleaning
a4d2e39978
Minor fix
ae3a4929b6
Using fast 2RDM s
82bbf95fea
Fixed small bugs
Compare 7 commits »
scemama
synced commits to
casscf
at
LCPQ/qp2
from mirror
2019-06-27 23:19:10 +02:00
9bb66d5b3a
added the RDMS
scemama
synced commits to
casscf
at
LCPQ/qp2
from mirror
2019-06-26 07:09:10 +02:00
2ef517488c
Optimized 1rdm
a128c20afa
CASSCF works
5902f3231e
Cleaned neworbs
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