Anthony Scemama scemama
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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
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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
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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
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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
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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
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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)
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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
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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
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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
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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
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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
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