Manu
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89f5d5db44
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fixed bug in generate_h_apply.py for the select_max(i_generators)
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2015-06-29 11:13:00 +02:00 |
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Manu
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ee81a80368
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Beginning the merge with qp old
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2015-06-29 10:35:29 +02:00 |
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Thomas Applencourt
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e0f360084e
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QPACKAGE_ROOT => QP_ROOT =D
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2015-06-08 14:49:10 +02:00 |
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Thomas Applencourt
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5f0883c05c
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Fix cache_compile.py and ninja make all the binary
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2015-05-28 12:03:14 +02:00 |
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ac285a09d9
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Merge branch 'master' of github.com:scemama/quantum_package
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2015-05-04 19:24:25 +02:00 |
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b2a6161083
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No more SVD in spindeterminants
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2015-05-04 15:20:14 +02:00 |
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Thomas Applencourt
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3b59fca0c7
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Add EZFIO.cfg in determinants
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2015-04-20 15:20:38 +02:00 |
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102bbb0b4f
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Lots of minor fixes
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2015-04-09 21:46:28 +02:00 |
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2204bc4aba
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Corrected CAS-SD bug
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2015-04-02 11:40:16 +02:00 |
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Manu
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72eb7905bb
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add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it
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2015-03-25 22:41:49 +01:00 |
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Manu
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29143cbe0a
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Fixed bugs of DDCI
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2015-03-25 12:06:50 +01:00 |
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Manu
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3f001ce4cf
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corrected DDCI
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2015-03-20 10:58:24 +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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Manu
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f5315414b0
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Merge branch 'master' of https://github.com/LCPQ/quantum_package
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2015-03-18 11:35:39 +01:00 |
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Manu
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6a6c197b9a
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updated NEEDED_MODULES in src repository
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2015-03-18 11:35:16 +01:00 |
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3515cf953b
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Better estimated PT2
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2015-03-16 18:30:38 +01:00 |
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acbe7599ba
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Removed useless SOFT_TOUCH
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2015-01-29 21:31:51 +01:00 |
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b983563551
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Corrected S^2 eigenfunction bug
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2014-10-28 17:56:29 +01:00 |
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fd5f3dfcff
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Logfactorial for binom
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2014-10-16 23:13:38 +02:00 |
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8343697d6f
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Removed touch in copy_H_apply_buffer_to_wf
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2014-10-15 14:06:47 +02:00 |
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85709d2fd4
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Eigenstate of S^2 OK
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2014-10-15 10:08:00 +02:00 |
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9a439a25ac
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Added progress bar
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2014-10-02 01:06:13 +02:00 |
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b2e65031e6
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Acceleration : parallelism of PT2
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2014-09-05 23:55:03 +02:00 |
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Manu
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a282c8d4ae
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Wall_0
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2014-07-16 14:03:05 +02:00 |
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Manu
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a3f1fce4aa
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selectors_max fixed
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2014-06-27 10:36:40 +02:00 |
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ff86d51c5f
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Hartree-Fock works well
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2014-06-25 14:58:58 +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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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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7e0b254c48
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Introduced ib_jb pairs in H_apply
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2014-06-06 14:51:00 +02:00 |
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c91e1749f2
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Accelerated selection
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2014-06-02 21:43:55 +02:00 |
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79ad24bee4
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Accelerated openmp
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2014-06-02 18:49:34 +02:00 |
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a67225a1a3
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Accelerated det_connections
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2014-06-02 18:21:17 +02:00 |
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dc3d433d30
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Even better selection
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2014-06-02 16:42:33 +02:00 |
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a451a89e5a
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Accelerated selection using dichotomy
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2014-06-02 15:18:45 +02:00 |
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60faffaae5
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Prints in selection
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2014-05-31 01:18:02 +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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ab799d5acb
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Multistate corrected
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2014-05-29 03:40:06 +02:00 |
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1ba8f49949
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Corrected bugs
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2014-05-28 23:12:00 +02:00 |
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9897ba6c19
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CISD selection + MP2 clean
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2014-05-27 17:30:44 +02:00 |
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d8350efb49
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Davidson convergence criteria
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2014-05-27 00:19:03 +02:00 |
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37a639c62c
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Cleaned selection.
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2014-05-26 13:09:32 +02:00 |
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583e8859d0
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CISD is cleaned. Perturbation/selection is broken
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2014-05-25 01:18:41 +02:00 |
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64a14b52e9
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Selection and perturbation work. Introduced new tests.
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2014-05-24 02:39:18 +02:00 |
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a345c0ce31
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Dangerous commit
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2014-05-21 16:37:54 +02:00 |
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80f863ef3a
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Accelerated Davidson
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2014-05-17 14:20:55 +02:00 |
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b02cfe8dc3
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CISD OK
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2014-05-13 13:57:58 +02:00 |
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