Thomas Applencourt
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1b6a3d74a1
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Add print into output on cisd_sc2_selection.irp.f
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2015-04-01 15:50:34 +02:00 |
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Thomas Applencourt
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0a8d393dbc
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BiInt => Bielec_integrals
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2015-03-31 10:51:11 +02:00 |
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Thomas Applencourt
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951a4e35e0
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CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module
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2015-03-31 09:33:16 +02:00 |
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Thomas Applencourt
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ac7490635a
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Add EZFIO.cfg to ezfio_generate_ocaml
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2015-03-30 17:36:39 +02:00 |
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6b2496d0ed
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Lots of cleaning in scripts and Makefiles
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2015-03-26 00:33:45 +01:00 |
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5c957cf1f2
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Merged eginer-master
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2015-03-19 21:14:52 +01:00 |
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39bf2889ce
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Removed memory bottleneck in CISD SC2
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2015-03-19 14:08:26 +01:00 |
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17d7bda91c
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Cleaned output of CISD SC2
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2015-03-17 22:39:11 +01:00 |
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9676f62674
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A lot of cleaning. Removed CIS_dressed.
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2015-01-15 14:00:00 +01:00 |
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Manu
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8718f5fd35
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minor changes
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2014-10-06 15:49:16 +02:00 |
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Manu
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1229781220
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Bug in map_integrals.irp.d fixed
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2014-08-21 11:14:30 +02:00 |
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Manu
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8a966ed732
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Bug fixed in perturbation_projected_sc2
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2014-08-16 19:00:29 +02:00 |
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Manu
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6f805d17d5
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CISD_SC2_selection with n_det_max_cisd_sc2, pt2_max and do_pt2_end
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2014-08-16 16:06:27 +02:00 |
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590c5628e4
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setup_environment.sh bug solved
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2014-07-28 14:09:55 +02:00 |
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0fb0b9e2ec
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Put do_mono/diexcitations in generate_h_apply.py
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2014-06-20 15:23:04 +02:00 |
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Manu
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09b43e57e0
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add CID, CID_selected, CID_SC2_selected, just for fun ...
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2014-06-11 00:44:07 +02:00 |
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Manu
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4896d1cc8a
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-06 16:22:59 +02:00 |
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Manu
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503cea9378
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add threshold_convergence_SC2
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2014-06-06 16:22:54 +02:00 |
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103a3d92f4
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Acceleration for single ref methods
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2014-06-06 16:19:14 +02:00 |
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Manu
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0f8f18497e
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
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2014-06-05 02:46:36 +02:00 |
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Manu
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f985e07211
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Better selection
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2014-06-05 02:45:31 +02:00 |
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f6f111dfff
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Accelerated SC2
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2014-06-04 21:28:43 +02:00 |
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Manu
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9e76f5396b
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mv SC2.irp.f diagonalize_CI_SC2.irp.f
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2014-06-02 19:06:04 +02:00 |
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cff9652d79
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Moved all SC2 stuff to SC2 directory
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2014-06-02 10:45:32 +02:00 |
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Manu
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04bf05d8ad
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CISD_SC2_selected works better, new pertrubation sc2, better selection
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2014-06-01 22:03:26 +02:00 |
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Manu
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3bf8f853f1
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add NEEDED_MODULES in CISD_SC2
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2014-05-31 11:35:44 +02:00 |
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Manu
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868ef807bd
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CISD_SC2 ok, CISD_SC2_selected ok
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2014-05-30 18:07:04 +02:00 |
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