Anthony Scemama scemama
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scemama synced commits to dev-lct at LCPQ/qp2 from mirror 2019-06-15 04:49:04 +02:00
b28273ce8d Merge branch 'dev-lct' of github.com:QuantumPackage/qp2 into dev-lct
f877b41ef5 added kinetic density
35f7f7b773 added scan functional
191d8ff0af Added qp_tunnel
7cb3321152 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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scemama synced commits to master at LCPQ/qp2 from mirror 2019-06-15 04:49:04 +02:00
6479c294e8 Updated documentation
51f81843a6 Updated documentation
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scemama synced commits to dev-lct at LCPQ/qp2 from mirror 2019-06-13 20:09:04 +02:00
a6bff0220f added kinetic density
244b130a72 added scan functional
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scemama synced commits to dev at LCPQ/qp2 from mirror 2019-06-11 19:09:05 +02:00
5d6a3201fe Merge pull request #48 from QuantumPackage/master
2026a1d11f Merge pull request #46 from QuantumPackage/dev-lct
da0ce1e11f Added bibtex entry
c568f0b943 Merge branch 'master' into dev-lct
de0802a56d Merge branch 'dev-lcpq' into dev-lct
Compare 125 commits »
scemama synced commits to master at LCPQ/qp2 from mirror 2019-06-11 19:09:05 +02:00
2026a1d11f Merge pull request #46 from QuantumPackage/dev-lct
c568f0b943 Merge branch 'master' into dev-lct
de0802a56d Merge branch 'dev-lcpq' into dev-lct
ff4f6d1c98 modifs in ec_lyp
71c186e67a added gradients of the squared of the total density
Compare 11 commits »
scemama synced new reference 2.0.0 to LCPQ/qp2 from mirror 2019-06-11 19:09:05 +02:00
scemama synced commits to master at LCPQ/qp2 from mirror 2019-06-11 10:59:04 +02:00
da0ce1e11f Added bibtex entry
scemama synced commits to dev-lct at LCPQ/qp2 from mirror 2019-06-08 18:19:04 +02:00
c568f0b943 Merge branch 'master' into dev-lct
de0802a56d Merge branch 'dev-lcpq' into dev-lct
ff4f6d1c98 modifs in ec_lyp
231b071d78 Merge pull request #45 from QuantumPackage/dev-lcpq
22ab996d00 Merge branch 'anbenali-Fix_Bug_ECP'
Compare 34 commits »
scemama synced commits to master at LCPQ/qp2 from mirror 2019-06-08 18:19:04 +02:00
231b071d78 Merge pull request #45 from QuantumPackage/dev-lcpq
22ab996d00 Merge branch 'anbenali-Fix_Bug_ECP'
00375418e5 Merge branch 'Fix_Bug_ECP' of https://github.com/anbenali/qp2 into anbenali-Fix_Bug_ECP
cf4f9990bc Updated citation.ccf
c7dedf49ed More efficient multi-state selection
Compare 48 commits »
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
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
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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