Yann GARNIRON
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39618c4300
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corrected mrsc2 for large systems
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2016-05-26 13:52:48 +02:00 |
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Yann Garniron
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f8ece7d40b
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added OMP - excitations as integer2
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2016-05-20 11:27:39 +02:00 |
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Yann Garniron
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33bd506328
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working mrcc
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2016-05-20 09:44:22 +02:00 |
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Yann Garniron
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55138005a0
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mrcc 2nd version - not working
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2016-05-13 19:28:50 +02:00 |
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67fd40626d
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Merge branch 'master' of https://github.com/scemama/quantum_package
Conflicts:
config/ifort.cfg
plugins/FOBOCI/H_apply_dressed_autonom.irp.f
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2016-05-13 10:25:50 +02:00 |
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7b1a5efb88
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Corrected SVD 1x1 bug
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2016-05-11 21:59:21 +02:00 |
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08e557dac4
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Repaired ZMQ
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2016-05-10 23:21:38 +02:00 |
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078ee95e12
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Bug in ei_handler
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2016-05-04 16:14:59 +02:00 |
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d35d555eda
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Davidson thresold
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2016-05-02 10:31:57 +02:00 |
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Emmanuel Giner
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e50cfeee02
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Integration for DFT seems to be ok, but need to improve the angular part
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2016-04-21 23:59:50 +02:00 |
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Emmanuel Giner
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83f77b61c8
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Two body dm implemented
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2016-04-18 20:49:49 +02:00 |
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1013b6f7f7
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Replaced PUSH/PULL by REQ/REP
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2016-04-18 12:51:50 +02:00 |
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Emmanuel Giner
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e432c470a1
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begin DFT in qp
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2016-04-17 23:30:04 +02:00 |
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Emmanuel Giner
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74f465be90
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two bod is ok
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2016-04-17 22:25:25 +02:00 |
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Emmanuel Giner
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80cf1472ca
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added the two body dm alpha beta
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2016-04-04 17:28:49 +02:00 |
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Yann Garniron
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1469822e94
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corrected bug in MRCC
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2016-03-31 10:40:39 +02:00 |
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c504518542
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MRCC acceleration
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2016-03-29 23:18:26 +02:00 |
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Emmanuel Giner
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f030c4b6fe
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Merged with LCPQ
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2016-03-14 16:12:25 +01:00 |
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Emmanuel Giner
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ac8e530372
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FOBO-SCF executable works
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2016-03-11 23:27:39 +01:00 |
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d17af2fdc7
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Added clean context termination to ZMQ
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2016-02-22 20:17:48 +01:00 |
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9cb9139537
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Remove dead code
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2016-02-19 15:07:38 +01:00 |
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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Emmanuel Giner
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8f5ba570ea
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Comments of Anthony taken into account
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2016-02-18 11:33:26 +01:00 |
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Emmanuel Giner
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bc6c26fb73
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Add the FOBOCI routines
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2016-02-17 17:15:54 +01:00 |
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Emmanuel Giner
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27a121bc1b
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added print_hcc and OVB plugin
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2016-02-17 10:52:57 +01:00 |
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Emmanuel Giner
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19e276fc0d
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added the mulliken and hyperfine coupling constants analysis
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2016-02-16 18:32:53 +01:00 |
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Emmanuel Giner
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6bbc24c1ec
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Added the diagonalize_s2 option
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2016-02-16 17:43:26 +01:00 |
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Emmanuel Giner
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92dd252be0
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added the All_singles module
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2016-02-16 11:14:19 +01:00 |
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6e6a8ac82a
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Corrected bug in spherical guess MOs
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2016-02-04 10:56:39 +01:00 |
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fa2187fea0
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Corrected again bug for 64th MO
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2016-01-26 01:08:07 +01:00 |
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42b0f7ed13
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Pseudo is set by ocaml functions
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2016-01-25 22:45:23 +01:00 |
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a78852b96a
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Corrected bug in Slater rules (64th MO)
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2016-01-25 22:17:55 +01:00 |
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3aaa879d8a
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Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
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2016-01-05 01:38:35 +01:00 |
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Yann Garniron
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aa6d4c23a5
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cleaning
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2016-01-03 10:07:03 +01:00 |
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1e15ebd70b
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Changed default threshold for HF and davidson
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2016-01-02 22:02:24 +01:00 |
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Yann Garniron
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16135a7248
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reduced RAM requirement
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2016-01-01 11:47:17 +01:00 |
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Yann Garniron
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e207c1d51a
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subroutine merdge
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2015-12-18 16:19:09 +01:00 |
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Yann Garniron
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97bc25183f
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bug in idx_microlist
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2015-12-18 13:40:03 +01:00 |
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Yann Garniron
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3fd6e3c83b
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optimized
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2015-12-18 12:07:49 +01:00 |
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Yann Garniron
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9a515ed0b6
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better microlist
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2015-12-17 22:06:57 +01:00 |
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Yann Garniron
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424682a7a1
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apparently working microlist
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2015-12-16 16:41:22 +01:00 |
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Yann Garniron
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786e2989d1
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init microlist
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2015-12-16 15:05:57 +01:00 |
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53ba951186
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Added canonical orthogonalization and accelerated Tasks
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2015-12-09 18:53:38 +01:00 |
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e85a5927a1
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Natural orbitals using SVD
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2015-12-08 13:24:43 +01:00 |
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caffarel
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df6ca0ee05
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Downgraded ZeroMQ to 4.0.7
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2015-12-04 20:02:35 +01:00 |
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61bcd8c103
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Eigenvalues are now printed with the correct sign
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2015-11-26 15:00:02 +01:00 |
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e8d5738b76
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Merge eos:/users/p0510/caffarel/quantum_package
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2015-11-25 18:08:40 +01:00 |
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afbdda0dab
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README
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2015-11-25 03:05:49 +01:00 |
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bef37a721c
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Filter_connected accelerated
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2015-11-25 02:01:40 +01:00 |
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3d7687e3c3
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Accelerated diagonal element calculations in PT2
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2015-11-24 17:01:09 +01:00 |
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