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696dcafed8
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Update readme
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2015-11-08 21:02:55 +01:00 |
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ca780fa6bd
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Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
ocaml/.gitignore
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
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2015-11-07 01:38:20 +01:00 |
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2d3ba8003b
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Accelerated CIPSI reducing buffers in generate_h_apply
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2015-11-07 01:21:54 +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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5470e05913
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Added target_pt2_qmc
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2015-10-19 17:28:08 +02:00 |
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adbfd7c90e
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bit_kind
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2015-10-17 16:19:50 +02:00 |
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e01ac55470
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Bug in pseudo
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2015-10-17 15:01:15 +02:00 |
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5409607372
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Accelerated pseudopotentials
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2015-10-17 02:19:36 +02:00 |
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1363b436e3
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Accelerated pseudopotentials
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2015-10-16 14:33:57 +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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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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57b9f1d0c2
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Merge branch 'master' of github.com:scemama/quantum_package
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2015-10-13 09:27:14 +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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21f18406b7
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Integrals goind from Write to Read
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2015-09-22 13:42:23 +02:00 |
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f04e6619a5
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Memory allocation bug in Huckel guess corrected
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2015-09-22 13:35:42 +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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13ce974ee4
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Corrected bug to read/write ao integrals
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2015-09-19 15:05:28 +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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ff2a0330d7
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Compiles now
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2015-09-19 01:53:23 +02:00 |
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979aa6a793
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Bug in get_excitation_degree_vector
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2015-09-19 01:37:44 +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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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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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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ed7d11bf04
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Fixed Davdison broken in previous commit
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2015-07-28 19:00:26 +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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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 |
|
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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c6e67d0df7
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Merge OK
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2015-07-24 11:48:56 +02:00 |
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95cf564898
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Lowercase in ocaml
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2015-07-24 11:23:54 +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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Thomas Applencourt
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582c608b3e
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REMOVE EZFIO_FILE/REAMD.rst
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2015-07-16 15:50:26 +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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Thomas Applencourt
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ec9bb7fad8
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Remove README.rst in Ezfio_file
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2015-07-16 15:22:29 +02:00 |
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Thomas Applencourt
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d067773d3a
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Fix coherency
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2015-07-16 15:20:31 +02:00 |
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Thomas Applencourt
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e195685c4b
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Going back to png
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2015-07-16 14:25:20 +02:00 |
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Thomas Applencourt
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aa2166bf1e
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Beter error handler
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2015-07-16 12:15:07 +02:00 |
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Thomas Applencourt
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c7c9243c21
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Fix README and graphiz
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2015-07-16 10:40:57 +02:00 |
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Emmanuel Giner
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cd95492768
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Merge pull request #3 from LCPQ/master
merge
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2015-07-15 14:16:17 +02:00 |
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Manu
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a08101a3b7
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Pull ok
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2015-07-15 14:04:56 +02:00 |
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Manu
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0b3f0e4af6
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Trying to pull
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2015-07-15 14:02:13 +02:00 |
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Manu
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69250d7a2e
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Minor modiffs
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2015-07-15 14:01:06 +02:00 |
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Thomas Applencourt
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447b3b3523
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Merge pull request #95 from TApplencourt/master
New travis
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2015-07-15 13:25:46 +02:00 |
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Thomas Applencourt
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5bfc28b1f7
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When uninstall module cleaning fist
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2015-07-15 11:00:23 +02:00 |
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b6d8531583
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Accelerated S^2
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2015-07-14 01:06:28 +02:00 |
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Emmanuel Giner
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d9ebed61db
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Merge pull request #2 from scemama/master
MRCC utils
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2015-07-13 18:31:05 +02:00 |
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05124ab5d4
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Cleaned MRCC in MRCC_Utils
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2015-07-13 18:00:38 +02:00 |
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Manu
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cc89da9db3
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minor modiff in bitmasks.irp.f
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2015-07-13 14:55:06 +02:00 |
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70423eb4f0
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Corrected bug for CO2 in pseudopotentials
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2015-07-07 16:25:17 +02:00 |
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58ada7058f
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Sort gitignore to avoid stupid conflicts
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2015-07-04 00:11:06 +02:00 |
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01418be1c7
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Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
ocaml/.gitignore
plugins/CAS_SD/.gitignore
plugins/CAS_SD/README.rst
plugins/Full_CI/.gitignore
plugins/Full_CI/README.rst
plugins/Hartree_Fock/.gitignore
plugins/MRCC/.gitignore
plugins/MRCC/README.rst
plugins/MRCC/mrcc_utils.irp.f
plugins/Molden/.gitignore
plugins/Molden/tree_dependency.png
src/Determinants/.gitignore
src/Determinants/README.rst
src/Ezfio_files/README.rst
src/Integrals_Monoelec/.gitignore
src/MOGuess/.gitignore
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2015-07-03 23:56:32 +02:00 |
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Manu
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12e81de1c7
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MRCC converges with tiny matrixes
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2015-07-03 19:19:44 +02:00 |
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0aff5aa468
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Pseudo-Corrected NaN in pseudo-potentials
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2015-07-03 15:42:12 +02:00 |
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Thomas Applencourt
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cccc90ea1e
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Re add EZFIO_file/README.rst
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2015-07-03 15:40:25 +02:00 |
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Thomas Applencourt
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23f03e252e
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Fix #92
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2015-07-03 15:07:24 +02:00 |
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cc744730db
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Cleaned MRCC
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2015-07-03 14:42:55 +02:00 |
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Thomas Applencourt
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028b56d040
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Remove Ezfio_files/README.rst to git. Change to many time
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2015-07-03 14:32:22 +02:00 |
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Thomas Applencourt
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f93eeac8e2
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Realy fix #84
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2015-07-03 12:35:24 +02:00 |
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Thomas Applencourt
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e91c676dd6
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Merge pull request #24 from LCPQ/master
Merge with eginer
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2015-07-03 12:24:01 +02:00 |
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Thomas Applencourt
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3d37e2895d
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Merge pull request #90 from eginer/master
mrcc (var) is ok
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2015-07-03 12:14:53 +02:00 |
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Thomas Applencourt
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ef82cdf124
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Remove 100 ligne, now generated by AO_Basis/EZFIO.cfg
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2015-07-03 10:35:17 +02:00 |
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Thomas Applencourt
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5b24f53ab6
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Workaround for ezfio bug
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2015-07-02 18:51:08 +02:00 |
|
Thomas Applencourt
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a94d3e0e95
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AO provider
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2015-07-02 16:52:34 +02:00 |
|
Thomas Applencourt
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19ec3a7d3c
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Move electrons_ezfio.confing into EZFIO.cfg
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2015-07-02 16:00:59 +02:00 |
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Thomas Applencourt
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30dcb63621
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Move aos_ezfio.confing into EZFIO.cfg
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2015-07-02 15:55:57 +02:00 |
|
Thomas Applencourt
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0cf1ccf74e
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Fixe makefile for the ocaml to always update executable list
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2015-07-02 10:08:04 +02:00 |
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Thomas Applencourt
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a67fd36524
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Add Casino module
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2015-07-02 09:55:41 +02:00 |
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Manu
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39db434f63
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MRCC(PT2) converges
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2015-07-02 00:45:36 +02:00 |
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66e7409980
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QP_ROOT substitution in configure
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2015-07-01 19:29:08 +02:00 |
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Thomas Applencourt
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22c5bea198
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Fix cleaning module bug
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2015-06-30 10:10:38 +02:00 |
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Emmanuel Giner
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b2617ea7fd
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Merge pull request #1 from LCPQ/master
Update before merge
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2015-06-29 11:19:39 +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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39aca82195
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Modify gitignore
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2015-06-25 16:52:08 +02:00 |
|
Thomas Applencourt
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84178ec68c
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Maj doc for CID
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2015-06-25 10:34:53 +02:00 |
|
Thomas Applencourt
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ff8746c269
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Fix bug with 2 provider for mo_label
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2015-06-25 10:20:36 +02:00 |
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Thomas Applencourt
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17526b3d53
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Fix tag in readme
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2015-06-24 12:25:19 +02:00 |
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