Anthony Scemama scemama
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-07-01 16:26:18 +02:00
d5192bcbc9 Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
90e9d4bf7e casscf works with full integral transformation
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-06-28 06:52:47 +02:00
b430721eb4 Estimate cost
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-06-27 22:42:47 +02:00
0ac591c407 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
08e59877d0 Forgot file
7b0815354d Fixed qmc_e_curve
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-06-25 05:22:46 +02:00
cf3b4fe449 Curved for Cyrus
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-06-08 21:30:30 +02:00
08a66a51b5 Added abproducts
0589635dc2 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
f816f9b668 Fix HDF5 in configure
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-06-07 21:00:29 +02:00
53f956e204 Complete FCI
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-05-21 04:22:36 +02:00
6333429d20 Reduced memory
693b81265e Hdiag
4372cc8403 Added 1st version of SVD optimization
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-05-06 21:34:58 +02:00
0ea3df3502 Improving trexio export
1df54bc2fe Added electron group
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-05-05 21:04:59 +02:00
e326b4bb5e Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
e6b198990a Coord
5fcb287955 Start writing trexio file
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-05-03 20:05:02 +02:00
318cd87976 Tab
scemama transferred repository scemama/qmckl to TREX/qmckl 2021-04-20 14:48:39 +02:00
scemama transferred repository scemama/irpjast to TREX/irpjast 2021-04-20 14:48:09 +02:00
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-03-17 20:25:50 +01:00
ec6c19596c Bug fix in import_integrals_mo
564ac4b089 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
0444334684 Bug fix
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-03-12 17:55:50 +01:00
c3890acae7 Fixed Hmo.qp
2399a3ecaa Added Hmo.qp
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-03-08 14:49:04 +01:00
0f890c872d add hmo.qp to import_integrals
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-02-23 00:12:42 +01:00
8371b5318f Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
7039831efc Added Abdallah's file
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-01-05 00:29:26 +01:00
e3bc5b8c40 openmp in mpn
9b114f17e5 Frozen core in mpn
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2020-12-24 02:39:26 +01:00
b177795477 MPN OK
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2020-12-23 10:19:25 +01:00
aa7ac08615 Add nuclear repulsion
ac95c76665 Add MPN
eed703afa9 Added entropy
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2020-12-15 22:39:26 +01:00
c34324368e Added general MRCI