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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e04a426051
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Removed print
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2015-11-08 21:43:32 +01:00 |
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Anthony Scemama
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4ff6f14c9f
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Merge pull request #23 from LCPQ/master
README
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2015-11-08 21:40:39 +01:00 |
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60a13efccd
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Shells in README
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2015-11-08 21:37:50 +01:00 |
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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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Anthony Scemama
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66165ac2b1
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Merge pull request #111 from scemama/master
Accelerated pseudo + bug in Huckel guess
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2015-11-07 11:38:39 +01:00 |
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ce147c719e
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Added missing EZFIO.cfg file in CISD
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2015-11-07 11:29:06 +01:00 |
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640170a8b6
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Fixes issue #100 : README conflicts
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2015-11-07 11:26:07 +01:00 |
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8b5ad98793
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Merge branch 'LCPQ-master'
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2015-11-07 01:38:37 +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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a6163512e1
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optimized minilist order
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2015-11-05 15:05:19 +01:00 |
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Thomas Applencourt
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1af3862bdb
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Merge pull request #110 from garniron/master
removed connection proxy
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2015-11-04 16:50:21 +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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Anthony Scemama
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19a61a4aa4
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Merge pull request #109 from garniron/master
no more connected_to_ref in mrcc_dress + some cleaning
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2015-10-31 16:14:20 +01:00 |
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f82605fb8a
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Add g++ dependency for Ninja in configure
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2015-10-30 13:54:58 +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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TApplencourt
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131805da27
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Merging
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2015-10-28 15:15:34 +01:00 |
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TApplencourt
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ee63f103f9
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Fixing conflic
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2015-10-28 15:14:46 +01:00 |
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TApplencourt
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037ad1bb35
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Change tresh scf in test
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2015-10-28 15:11:56 +01:00 |
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TApplencourt
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ebaeb669a1
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Lower det num for full_ci test
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2015-10-28 14:58:08 +01:00 |
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TApplencourt
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3b132a5d89
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Add install_bats script
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2015-10-28 14:49:12 +01:00 |
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TApplencourt
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e09b749892
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Install bats
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2015-10-28 14:46:19 +01:00 |
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TApplencourt
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3f2ac415c6
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Add test
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2015-10-28 13:51:11 +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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Thomas Applencourt
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92e2ab1c40
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Merge pull request #107 from garniron/master
filter_connected_davidson sans proxy
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2015-10-23 14:12:46 +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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48bc50d543
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Merge branch 'LCPQ-master'
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2015-10-23 09:52:39 +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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3916394328
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Bug corrected
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2015-10-19 20:14:47 +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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9107aee5ac
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Merge branch 'master' of https://github.com/LCPQ/quantum_package
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2015-10-17 16:20:15 +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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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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