Anthony Scemama scemama
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2019-09-19 16:52:38 +02:00
e39a069fd5 Using dgemm in r2_cc
b6c41bb9d0 Optimizing r2_cc
1a10877cdd Optimizing r2_cc
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2019-09-14 22:32:36 +02:00
1fa7c93458 Cleaning
34c08ae5a6 Removed r1 and r2
8b131877c4 Curly Fock
3e6b874f9e Removed tau
10ae28d78d Removed taus
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2019-09-13 22:02:36 +02:00
170f59c9cd Swap loop indices in CC
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2019-09-11 21:02:36 +02:00
baa350efb1 General CCSD
scemama synced commits to biblio at LCPQ/qp2 from mirror 2019-09-10 21:26:48 +02:00
ca5c0b573b Merge branch 'biblio' of github.com:QuantumPackage/qp2 into biblio
a4b8ab668e 2 papers
0c81adfd51 Merge branch 'master' into biblio
618d4ca8b3 Merge pull request #63 from QuantumPackage/bugfix
6d9cb6ea05 Merge branch 'master' into bugfix
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scemama synced commits to master at LCPQ/qp2 from mirror 2019-09-10 21:26:48 +02:00
2d61610022 Biblio (#64)
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2019-09-10 20:36:55 +02:00
217a828b15 Single-ref amplitudes OK
c4b7fda051 Created amplitudes module
6778974ae5 Guess amplitudes OK
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scemama synced commits to master at LCPQ/QCaml from mirror 2019-09-10 20:36:49 +02:00
72307bcec8 [@tailcall] statements
scemama synced commits to dev-lcpq at LCPQ/qp2 from mirror 2019-09-09 21:06:48 +02:00
bd152b1c2d Fixed pruning
7cf5050126 Fixed pruning
168d0fd8aa Merge branch 'master' into dev-lcpq
618d4ca8b3 Merge pull request #63 from QuantumPackage/bugfix
6d9cb6ea05 Merge branch 'master' into bugfix
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2019-09-09 20:06:54 +02:00
aee13ced42 Working on CC
c69525722a fork CC from mveril and pfloos
ab8ff0c2ba Extract CC amplitudes
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scemama synced commits to dev-lcpq at LCPQ/qp2 from mirror 2019-09-09 12:56:48 +02:00
b5e6ca6036 Fixed bugs in pruning S2
7e69bb6379 Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
a82d96e425 Improved CI selection
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scemama synced commits to dev-lcpq at LCPQ/qp2 from mirror 2019-09-06 20:44:10 +02:00
78ccac6fee Added wavefunction pruning
c33bb63eee Added CI-coef selection
009e7276c6 Merge branch 'dev-lcpq' of https://github.com/QuantumPackage/qp2 into dev-lcpq
c2c915e9f5 Fixed state-specific calculations
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scemama synced commits to dev-lcpq at LCPQ/qp2 from mirror 2019-09-04 20:34:10 +02:00
4f5bfa0e15 Added selection with CI coefs
3ea90e35c6 CLeaning in bitmasks
d8eb7a86ea Merge olympe:qp2 into dev-lcpq
4a5806a642 Comments
dced248acd Fixing bug in qp_edit
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scemama synced commits to bugfix at LCPQ/qp2 from mirror 2019-09-02 20:14:10 +02:00
6d9cb6ea05 Merge branch 'master' into bugfix
5efd47339a Checking number of electrons in MOs
2b0f3282f8 Biblio (#62)
b0ed52c0b0 Biblio (#61)
4a5806a642 Comments
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scemama synced commits to master at LCPQ/qp2 from mirror 2019-09-02 20:14:10 +02:00
618d4ca8b3 Merge pull request #63 from QuantumPackage/bugfix
6d9cb6ea05 Merge branch 'master' into bugfix
5efd47339a Checking number of electrons in MOs
4a5806a642 Comments
dced248acd Fixing bug in qp_edit
Compare 45 commits »
scemama synced commits to biblio at LCPQ/qp2 from mirror 2019-09-02 12:04:10 +02:00
a68c5e817f Merge branch 'master' into biblio
74730032ca Fixed Pierre Francois
b0ed52c0b0 Biblio (#61)
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scemama synced commits to master at LCPQ/qp2 from mirror 2019-09-02 12:04:10 +02:00
2b0f3282f8 Biblio (#62)
scemama synced commits to dev-lct at LCPQ/qp2 from mirror 2019-08-31 03:54:10 +02:00
2e32cd2267 changed some radiis for DFT
879a83f1f7 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
bee191ee28 working on casscf
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scemama synced commits to biblio at LCPQ/qp2 from mirror 2019-08-28 19:44:10 +02:00
bcd44c30c7 Added paper
scemama synced commits to master at LCPQ/qp2 from mirror 2019-08-28 19:44:10 +02:00
b0ed52c0b0 Biblio (#61)