Anthony Scemama
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26f5d4fdd1
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Update gfortran.cfg
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2015-10-17 15:59:22 +02:00 |
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efe8cbe28d
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Sort gitignore in ocaml
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2015-10-17 15:54:29 +02:00 |
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fa8a983681
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Removed -mavx
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2015-10-17 15:50:17 +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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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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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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TApplencourt
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210651eaca
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English
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2015-10-08 13:16:09 +02:00 |
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TApplencourt
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1049a62768
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Merge branch 'LCPQ-master'
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2015-10-08 13:11:05 +02:00 |
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TApplencourt
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098b796f4a
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Fix conflic
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2015-10-08 13:10:52 +02:00 |
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TApplencourt
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d56f2d572f
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Add g++ for ninja compilation
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2015-10-08 13:08:23 +02:00 |
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Anthony Scemama
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3aeed2f855
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Merge pull request #103 from scemama/master
English corrected
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2015-10-07 21:16:06 +02:00 |
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e32fa56bc2
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English
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2015-10-06 20:54:10 +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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Anthony Scemama
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53738c8355
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Merge pull request #102 from garniron/master
Fix typo
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2015-10-05 14:44:01 +02:00 |
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Yann Garniron
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59a2d2a56d
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Fix typo
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2015-10-05 14:27:18 +02:00 |
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TApplencourt
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f4c03bffe2
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Fix some ezfio path
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2015-09-30 13:47:22 +02:00 |
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TApplencourt
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ebb3d391bd
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qp_install_module -> qp_module
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2015-09-30 13:36:53 +02:00 |
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TApplencourt
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5dc7810bde
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Fix ezfio path and ocaml version
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2015-09-30 13:19:45 +02:00 |
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Thomas Applencourt
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9eae6e0d9c
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Merge pull request #27 from LCPQ/master
Merging
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2015-09-30 13:17:43 +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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787d58cfc9
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Error in bash scripts
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2015-09-22 09:08:26 +02:00 |
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8731ba6748
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Error in bash script
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2015-09-22 09:07:34 +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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e31f162e5b
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English in configure
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2015-09-18 22:23:45 +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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Anthony Scemama
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6bccfd5e6f
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Merge pull request #21 from LCPQ/master
Merge with Manu
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2015-09-08 17:01:05 +02:00 |
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d071a9e395
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Fixed ninja bug
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2015-09-08 16:42:50 +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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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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