Anthony Scemama scemama
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scemama synced commits to casscf at LCPQ/qp2 from mirror 2019-06-25 22:59:10 +02:00
6531181316 More cleaning
26be853c18 Cleaning
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scemama synced new reference casscf to LCPQ/qp2 from mirror 2019-06-24 22:39:10 +02:00
scemama synced commits to dev-lcpq at LCPQ/qp2 from mirror 2019-06-21 14:29:10 +02:00
03003690ed Documentation
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2019-06-18 11:58:10 +02:00
ce2f6f4a67 Accelerated
scemama synced commits to dev at LCPQ/qp2 from mirror 2019-06-18 05:48:03 +02:00
e6eb789ab3 Dev lcpq (#49)
scemama synced commits to dev-lcpq at LCPQ/qp2 from mirror 2019-06-17 21:38:03 +02:00
72f920e111 Update do_single_excitation
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2019-06-17 19:38:13 +02:00
2906771a3d Obsolete variance plugin
604b88e2da Compute the H elements for QMC
5978792a58 Add rpt2 matching
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scemama synced commits to dev-lcpq at LCPQ/qp2 from mirror 2019-06-17 13:28:03 +02:00
9717223a4d Fixed beta_rs
5cb411d364 Add energy components
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scemama synced commits to dev-lct at LCPQ/qp2 from mirror 2019-06-17 13:28:03 +02:00
a035f42c76 modified scan
5d4a51d287 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
7bb0f7d963 working on scan
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scemama synced commits to dev 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 dev-lcpq 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 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
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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
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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'
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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
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