Anthony Scemama scemama
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scemama synced commits to dev at LCPQ/qp2 from mirror 2019-07-23 16:55:42 +02:00
bf96d8c0c8 Renamed disk_access_nuclear_repulsion
d9a88399d1 Merge branch 'master' into dev
e0b06889c8 Cleaning
a6c95879de Merge pull request #50 from QuantumPackage/bugfix
3763767f77 Fix bug with deterministic PT2
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scemama synced commits to core at LCPQ/qmcchem from mirror 2019-07-22 19:15:43 +02:00
5e25738f53 Removed core
b14fe1dc34 Removing core
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scemama synced commits to core at LCPQ/qmcchem from mirror 2019-07-22 02:55:42 +02:00
a13410d277 Removing core
scemama synced commits to core at LCPQ/qmcchem from mirror 2019-07-19 17:45:42 +02:00
a719c694ce Removing core
scemama synced commits to core at LCPQ/qmcchem from mirror 2019-07-18 00:55:43 +02:00
4c870cb62b Removing core
scemama synced new reference core to LCPQ/qmcchem from mirror 2019-07-17 16:45:45 +02:00
scemama synced commits to master at LCPQ/qmcchem from mirror 2019-07-17 16:45:45 +02:00
5befb6dfe9 Fixing
7088c263be Updates
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scemama synced commits to dev-lct at LCPQ/qp2 from mirror 2019-07-17 16:45:43 +02:00
dfd5f25af7 put the openmp 2rdm
33b38b5d78 fixed generators problem for cisd in casscf
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scemama synced new reference bugfix to LCPQ/qp2 from mirror 2019-07-09 17:51:17 +02:00
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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