Yann Garniron
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cd4511e29b
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removed rogue line of code
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2015-11-19 17:29:22 +01:00 |
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Yann Garniron
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54ec552c14
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simple untested minilist for all perturbations
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2015-11-19 17:18:08 +01:00 |
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Yann Garniron
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a3fd3ba617
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simple untested minilist for all perturbations
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2015-11-19 17:16:24 +01:00 |
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f80b6d0b0f
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Replaced QP_ROOT by in configure
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2015-11-19 15:56:46 +01:00 |
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Yann Garniron
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132c74e60b
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minilist simple pour epstein 2x2
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2015-11-19 15:06:56 +01:00 |
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Anthony Scemama
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4706f21b8d
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Merge pull request #115 from scemama/master
Dummy atoms + Memory bug
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2015-11-18 00:51:38 +01:00 |
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40cf14a5e5
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Memory bug also in S2
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2015-11-18 00:29:52 +01:00 |
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90c24d9dac
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Memory bug also in S2
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2015-11-18 00:28:58 +01:00 |
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029547820a
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Allocatable array instead of automatic array in Davidson
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2015-11-18 00:18:18 +01:00 |
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74bb562f40
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Memory bug in Davidson corrected
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2015-11-17 23:57:55 +01:00 |
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d56c9dcb0f
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Option to add automatically dummy basis functions
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2015-11-17 22:25:26 +01:00 |
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635ff3dc02
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Print correctly % in pseudo
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2015-11-17 12:20:50 +01:00 |
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8af721f452
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Acelerated pseudo integrals
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2015-11-17 12:13:33 +01:00 |
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Anthony Scemama
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d9e73e500a
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Merge pull request #114 from scemama/master
Integrals
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2015-11-17 00:30:01 +01:00 |
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4679023df9
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Added Davidson threshold in EZFIO
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2015-11-17 00:16:15 +01:00 |
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b3d0c06209
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Added integrals access benchmark
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2015-11-17 00:16:00 +01:00 |
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62a8253244
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Introduced Schwartz screening in map_get
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2015-11-16 22:08:36 +01:00 |
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1d2631f7df
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Print in QMC
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2015-11-16 20:14:25 +01:00 |
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1e336aeca1
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Added Schwartz in AOs
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2015-11-16 20:13:06 +01:00 |
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0c84015982
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Added level shift in Hartree-Fock
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2015-11-16 19:00:49 +01:00 |
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Anthony Scemama
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9bcef539d2
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Merge pull request #113 from scemama/master
Mysterious OpenMP bug
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2015-11-13 17:44:46 +01:00 |
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6a640567e8
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Davidson optimization
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2015-11-13 17:36:29 +01:00 |
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b7e20b3493
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Corrected mysterious openmp bug
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2015-11-13 13:38:42 +01:00 |
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66e1ef316d
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Barrier is not implicit after OMP_SINGLE
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2015-11-13 13:22:25 +01:00 |
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e033596481
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Corrected Hartree-Fock MOs when not converged
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2015-11-13 10:51:03 +01:00 |
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27eb074c26
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Removed git --local in is_master_repository.py
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2015-11-13 09:36:04 +01:00 |
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bc0d6624ac
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If associated
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2015-11-12 01:12:24 +01:00 |
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1e15823494
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Added guess_lowest_state
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2015-11-12 01:08:04 +01:00 |
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2e27f8bd37
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openmp in qmcchem
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2015-11-11 12:27:33 +01:00 |
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Anthony Scemama
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c7ea1df52c
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Merge pull request #24 from LCPQ/master
Merge Yann
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2015-11-09 16:33:03 +01:00 |
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Anthony Scemama
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8cfff0066e
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Merge pull request #112 from garniron/master
updated H_u_0 to match the method used in H_u_0_mrcc + small minilist optimization
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2015-11-09 16:32:19 +01:00 |
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garniron
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150b0f3a13
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Merge pull request #2 from LCPQ/master
merge with LCPQ
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2015-11-09 10:49:43 +01:00 |
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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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