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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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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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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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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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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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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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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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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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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dc3cfb9dbd
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English
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2015-10-06 15:33:11 +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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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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