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942b9339c6
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Added ezfio_defaults in data
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2014-07-29 14:23:33 +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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Manu
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ce7ee6cc6f
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Fixed bug in FCI
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2014-07-16 15:35:51 +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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89a7e3a644
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DIIS on the way...
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2014-06-19 17:58:45 +02:00 |
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33e8f41268
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Save wavefunction
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2014-06-07 22:07:50 +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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f6f111dfff
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Accelerated SC2
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2014-06-04 21:28:43 +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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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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3360bdf993
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/README.rst
src/NEEDED_MODULES
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2014-05-30 23:20:52 +02:00 |
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4feffb008f
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Corrected filter_connected_davidson
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2014-05-30 22:48:09 +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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7cefd341bb
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Accelerated Davidson with connection map
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2014-05-30 17:12:10 +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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741cd36db2
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/CISD/README.rst
src/CISD/SC2.irp.f
src/CISD/cisd.irp.f
src/Dets/README.rst
src/Dets/determinants.irp.f
src/Dets/slater_rules.irp.f
src/Perturbation/README.rst
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2014-05-24 03:29:35 +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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Manu
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8860deb8b8
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add Makefile.config.example
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2014-05-22 11:17:36 +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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e1d2a79b3b
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Davidson multistates works in a very standard version
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2014-05-14 22:36:59 +02:00 |
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3e7c65d858
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Updated documentation
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2014-05-14 00:01:31 +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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