Anthony Scemama scemama
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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
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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)
scemama synced commits to master at LCPQ/QCaml from mirror 2019-08-27 05:11:57 +02:00
316a3df20d Merge lpqsv26:QCaml
4cfb4cd241 fixed davidson in f12
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scemama synced commits to dev-lcpq at LCPQ/qp2 from mirror 2019-08-26 19:31:56 +02:00
2a4cabfaf0 Fixing bug in qp_edit
cc2e58448e Fixed save_natorb
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2019-08-25 12:22:03 +02:00
dd65b2677b CASSDTQ
67e2818ee2 Added QMCChem module
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scemama synced commits to dev-lcpq at LCPQ/qp2 from mirror 2019-08-23 03:16:23 +02:00
d1c0d179dc We always give max 10k dets in qp_edit. Read-only if more
scemama synced commits to dev-lcpq at LCPQ/qp2 from mirror 2019-08-22 03:06:23 +02:00
00f7397a47 Faster determinants in OCaml
6ee1e7b49e Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
3120017773 Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
d0419b4f0a Fix configure
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scemama synced commits to master at LCPQ/QCaml from mirror 2019-08-22 02:46:24 +02:00
1e778594ec Merge branch 'master' of gitlab.com:scemama/QCaml
16a0fbacaa Merge branch 'master' of gitlab.com:scemama/QCaml
58f51dbecf minor changes
91a2ec1288 Introduced phantom types for Bohr/Angstrom
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scemama synced commits to biblio at LCPQ/qp2 from mirror 2019-08-21 18:56:23 +02:00
3f34e43418 Merge
6148624fe7 Optimized qp_edit -n (#60)
8b14e190a9 Fix spurious EOF
f4f75509db Biblio (#58)
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scemama synced commits to casscf at LCPQ/qp2 from mirror 2019-08-21 18:56:23 +02:00
bdb819f389 Merge
6148624fe7 Optimized qp_edit -n (#60)
8b14e190a9 Fix spurious EOF
f4f75509db Biblio (#58)
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scemama synced commits to daily-test at LCPQ/qp2 from mirror 2019-08-21 18:56:23 +02:00
4395e7eb78 Merge
6148624fe7 Optimized qp_edit -n (#60)
8b14e190a9 Fix spurious EOF
f4f75509db Biblio (#58)
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scemama synced commits to dev at LCPQ/qp2 from mirror 2019-08-21 18:56:23 +02:00
1383368ccc Merge
6148624fe7 Optimized qp_edit -n (#60)
8b14e190a9 Fix spurious EOF
f4f75509db Biblio (#58)
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