Anthony Scemama scemama
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scemama synced commits to bugfix at LCPQ/qp2 from mirror 2019-10-01 15:12:48 +02:00
921edf36b1 Merge branch 'master' into bugfix
2d61610022 Biblio (#64)
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scemama synced commits to master at LCPQ/qp2 from mirror 2019-10-01 15:12:48 +02:00
4f332ee494 Fixed 6-31G and quickstart (#65)
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2019-10-01 14:32:55 +02:00
80a3ecdda0 Added class.irp.f
scemama synced commits to master at LCPQ/qmcchem from mirror 2019-10-01 14:32:49 +02:00
161900c87a Bug fixes
be84027a8c Fixed Makefiles
1e99c27416 Merge lpqdh82.ups-tlse.fr:qmcchem into core
e0e7c73adc Compiling
f26b8fd9c5 Fixed qp_types
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scemama synced commits to dev-lct at LCPQ/qp2 from mirror 2019-09-26 22:53:47 +02:00
bfe52ed56f fixed bug in HF_exchange
scemama synced commits to bugfix at LCPQ/qp2 from mirror 2019-09-26 14:43:47 +02:00
d91de1bc2b Bug in quickstart
9f6cedde85 Fixed 6-31 basis sets
618d4ca8b3 Merge pull request #63 from QuantumPackage/bugfix
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scemama synced commits to dev-lcpq at LCPQ/qp2 from mirror 2019-09-26 14:43:47 +02:00
f3113ae3b0 Merge branch 'bugfix' into dev-lcpq
9f6cedde85 Fixed 6-31 basis sets
9430afbe8c Fixed tests
c203d074ae Updated aug-cc-pvtz for Be (EMSL)
ac48794172 Added davidson correction in cisd
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2019-09-24 02:53:53 +02:00
409ad536e0 Optimized curly_W and Fock
dc915d31d7 Optimized r1_cc
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scemama synced commits to dev-lct at LCPQ/qp2 from mirror 2019-09-23 22:23:47 +02:00
c8cd161162 trying to fix the casscf
bdb819f389 Merge
0be3f16c36 Merge branch 'master' into casscf
dad72314de Merge branch 'dev' into casscf
3a6e9b7a05 Merge branch 'dev' into casscf
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2019-09-23 18:43:54 +02:00
444ea0206b Dgemmized CC
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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