Anthony Scemama scemama
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scemama synced commits to gh-pages at LCPQ/qp2 from mirror 2019-07-09 17:51:17 +02:00
d59db449b8 www
ee9ccde67e Update
b5e6dc5fe4 minor chages
26fa5a9d5e https
68e2978aba qp_box
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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
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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
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scemama synced commits to dev-lct at 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
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scemama synced commits to dev-lct at 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
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scemama synced commits to dev-lct at 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
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scemama synced commits to dev-lct at 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 at 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
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scemama synced commits to master at 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
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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
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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
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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 at 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
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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
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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
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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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