Yann Garniron
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8f7487dee5
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updated H_u_0 to match the method used in H_u_0_mrcc
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2015-11-09 10:16:13 +01:00 |
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Yann Garniron
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a6163512e1
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optimized minilist order
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2015-11-05 15:05:19 +01:00 |
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Yann Garniron
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238a5d6dd6
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removed some unused functions
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2015-11-04 16:24:12 +01:00 |
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Yann Garniron
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c3bbbd60de
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corrected bug in H_u_0_mrcc and get_s2_u0
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2015-11-04 11:37:13 +01:00 |
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Yann Garniron
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4eed037ecf
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corrected parallelism bug
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2015-11-02 20:56:02 +01:00 |
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Yann Garniron
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67836776e1
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optimized H_u_0_mrcc and get_s2_u0 - some unused functions commented out
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2015-11-01 08:57:01 +01:00 |
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Yann Garniron
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3eec2f5683
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det_connections removed - some useless functions commented out
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2015-10-31 18:42:46 +01:00 |
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Yann Garniron
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1064e7470b
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no more connected_to_ref in mrcc_dress + cleaning
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2015-10-29 11:40:11 +01:00 |
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Yann Garniron
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48c91aeda7
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Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
plugins/MRCC_Utils/README.rst
plugins/MRCC_Utils/mrcc_dress.irp.f
src/Determinants/README.rst
src/Determinants/davidson.irp.f
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2015-10-26 08:31:44 +01:00 |
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Yann Garniron
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cad30f56f9
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connected_to_ref
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2015-10-25 21:23:12 +01:00 |
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Yann Garniron
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d1c1ae8cb4
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connected_to_ref
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2015-10-23 17:10:04 +02:00 |
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Yann Garniron
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0232df92af
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Merging and update doc
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2015-10-23 10:00:24 +02:00 |
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Yann Garniron
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acaa0c7636
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Merging
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2015-10-23 09:51:43 +02:00 |
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Yann Garniron
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47cc54f668
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filter_connected_davidson sans proxy
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2015-10-22 11:24:04 +02:00 |
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Yann Garniron
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9186be8c56
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tri alpha/beta simple pour filter_connected_davidson
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2015-10-22 11:10:20 +02:00 |
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Yann Garniron
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b6000270ca
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tri alpha/beta simple pour filter_connected_davidson
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2015-10-21 15:50:15 +02:00 |
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e28de8a15e
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Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
ocaml/.gitignore
plugins/CAS_SD/README.rst
plugins/Full_CI/README.rst
plugins/MRCC_Utils/README.rst
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
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2015-10-16 13:55:32 +02:00 |
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Yann Garniron
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4af7cf1104
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minilist simple pour mrcc_dress
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2015-10-16 13:14:19 +02:00 |
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Yann Garniron
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bbbc72341a
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minilist primitive/tri par alpha en cours
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2015-10-16 13:06:19 +02:00 |
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dc3cfb9dbd
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English
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2015-10-06 15:33:11 +02:00 |
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8b8946f1e3
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OpenMP reduction bug for large systems solved
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2015-09-22 13:05:42 +02:00 |
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6476d432be
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Added EZFIO.cfg for CISD
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2015-09-22 09:47:07 +02:00 |
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3ca25bc422
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Merge branch 'master' of lpqlx139:quantum_package
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2015-09-22 09:36:41 +02:00 |
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914e88e366
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Cleaned gitignore
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2015-09-22 09:36:31 +02:00 |
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c910257927
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Tests OK again.
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2015-09-19 02:00:26 +02:00 |
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f52e877f7c
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CISD save energy
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2015-09-11 15:30:44 +02:00 |
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a55b3cb651
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Merged with Manu MRCC
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2015-09-08 16:37:46 +02:00 |
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2d493fe9c0
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MRCC Manu
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2015-09-08 15:29:05 +02:00 |
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b7fd9bb101
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threshold in mo_pseudo_grid for QMC
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2015-07-31 18:53:43 +02:00 |
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24faf493f3
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Changed psi_svd into psi_bilinear
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2015-07-30 16:05:28 +02:00 |
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e23dba89ba
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Accelerated MRCC
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2015-07-29 18:27:07 +02:00 |
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e0c3507720
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Amazing acceleration in MRCC
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2015-07-29 17:36:51 +02:00 |
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f06d8dc257
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Accelerated get_excitation_degree_vector
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2015-07-29 16:08:28 +02:00 |
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7ef8ee171d
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Accelerated get_excitation_degree_vector
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2015-07-29 15:35:01 +02:00 |
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c042e5af0c
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openMP in MRCC_new and corected bug
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2015-07-29 15:16:42 +02:00 |
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01699dd0c1
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i_H_j_phase_out missing in previous commit
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2015-07-28 18:57:43 +02:00 |
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eb0cc786ef
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Added needed files for module
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2015-07-28 18:49:14 +02:00 |
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8671e53615
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Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
plugins/CISD/README.rst
plugins/CISD_SC2_selected/README.rst
plugins/CISD_selected/README.rst
plugins/DDCI_selected/README.rst
plugins/MRCC_CASSD/.gitignore
src/Determinants/davidson.irp.f
src/Determinants/slater_rules.irp.f
src/Ezfio_files/README.rst
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2015-07-28 18:36:50 +02:00 |
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Thomas Applencourt
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006c28f4ee
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Fix error in doc path
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2015-07-28 17:31:54 +02:00 |
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Thomas Applencourt
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1c35435ea6
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Fixing doc in double
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2015-07-28 17:18:45 +02:00 |
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Thomas Applencourt
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97c0dcf40b
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Fix qp_install_module
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2015-07-28 17:02:00 +02:00 |
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7e1dc45418
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Minor changes
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2015-07-28 16:58:41 +02:00 |
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Thomas Applencourt
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b97e337f4b
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Refortorisation of update_readme
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2015-07-28 16:45:45 +02:00 |
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Manu
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608f1fd302
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MRCC_Utils_new seems to work, but not sure
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2015-07-28 16:41:02 +02:00 |
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e39afd6c2c
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Corrected bug with missing README files
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2015-07-25 00:26:00 +02:00 |
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c6e67d0df7
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Merge OK
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2015-07-24 11:48:56 +02:00 |
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Manu
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83c8b0c3f8
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Merge branch 'master' of github.com:eginer/quantum_package
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2015-07-20 14:39:58 +02:00 |
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Manu
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3e3c0567e1
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MRCC is ok with selected excitation operators
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2015-07-20 14:19:11 +02:00 |
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Manu
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3d64bcd83a
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fixed bug in dressed_matrix
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2015-07-20 13:35:38 +02:00 |
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Thomas Applencourt
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99444757b1
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Epic merge for the doc...
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2015-07-16 15:44:51 +02:00 |
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