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62257c95f4
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Max iterations for dressing
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2018-07-25 11:48:12 +02:00 |
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907d41d697
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save_MRCC_wf acceleration
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2018-07-25 01:34:20 +02:00 |
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257d7004aa
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OpenMP in save_MRCC_wf
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2018-07-25 01:13:04 +02:00 |
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76cc05f7cd
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Save MRCC WF
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2018-07-24 17:59:14 +02:00 |
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6c1040c766
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Added 6-31g+
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2018-07-17 14:42:15 +02:00 |
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9d51395d8d
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Update ZMQ and fix sBk
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2018-07-17 14:05:23 +02:00 |
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5753d340c8
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Restored convert_to_cartesian in resultsFile
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2018-07-03 16:22:07 +02:00 |
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1453c46700
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Fixed PT2 in FCI_ZMQ
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2018-07-03 15:42:52 +02:00 |
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5a9b3a3f51
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Fixed GAMESS interface
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2018-07-03 15:37:05 +02:00 |
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e68bd1f98a
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Added 1/c0^2 weight in selection
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2018-07-03 15:30:26 +02:00 |
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764dced552
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Merge branch 'master' of https://github.com/scemama/quantum_package
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2018-07-03 14:49:43 +02:00 |
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c2ddf7d606
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Updated PT2Stoch
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2018-07-03 14:49:23 +02:00 |
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1f8e09e93f
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FIxed GAMESS interface
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2018-07-03 14:46:02 +02:00 |
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a10f439468
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Fixed pseudos with GAMESS interface
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2018-07-02 18:29:16 +02:00 |
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348a6f9f69
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Fixed travis
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2018-07-02 14:32:15 +02:00 |
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e89242ce97
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Set HWM to 1
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2018-07-02 13:58:22 +02:00 |
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5627445e6f
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Removed rmcc_zmq from tests
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2018-06-28 10:38:57 +02:00 |
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7094bf4b15
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-06-27 16:32:51 +02:00 |
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39913c03fd
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EZFIO
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2018-06-27 16:32:41 +02:00 |
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724cab95f4
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Fixed bound
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2018-06-27 16:31:48 +02:00 |
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7246641fce
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type mismatch
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2018-06-27 15:54:59 +02:00 |
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6ba232251c
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EZFIO file in Bk
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2018-06-27 15:42:44 +02:00 |
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3f6f7cb19e
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-06-27 15:41:00 +02:00 |
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bceb6f2839
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Fixed Bk
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2018-06-27 15:40:50 +02:00 |
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6c73330855
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Fixed MRCC
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2018-06-27 15:25:12 +02:00 |
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9e55a9a2cd
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Merge branch 'master' of lpqlx139:quantum_package
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2018-06-27 15:24:24 +02:00 |
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256048d24f
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Fixed MRCC
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2018-06-27 15:20:33 +02:00 |
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8a0605986a
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Merge branch 'master' of lpqlx139:~/quantum_package
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2018-06-25 14:24:22 +02:00 |
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df5fee1647
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Merge lpqsv26:~/quantum_package
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2018-06-25 14:23:41 +02:00 |
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df39a9c6b7
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
ocaml/TaskServer.ml
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2018-06-25 14:19:31 +02:00 |
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ca263297bf
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Fixed selection
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2018-06-25 14:18:46 +02:00 |
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7f1099f80f
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Merge branch 'LCPQ-master'
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2018-06-25 12:41:22 +02:00 |
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f92269563f
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Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master
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2018-06-25 12:40:14 +02:00 |
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Kevin Gasperich
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f9e473d703
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square determinant coefficients (#242)
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2018-06-25 09:34:06 +02:00 |
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968fab8c85
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Merge branch 'master' of https://github.com/scemama/quantum_package
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2018-06-20 09:18:46 +02:00 |
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0cc458a23f
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Occupation numbers in EZFIO
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2018-06-19 11:14:44 +02:00 |
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28096c2d83
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Merge branch 'garniron-alpha_factory'
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2018-06-18 18:02:34 +02:00 |
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4e6e5b1c7e
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Merge branch 'alpha_factory' of git://github.com/garniron/quantum_package into garniron-alpha_factory
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2018-06-18 17:57:36 +02:00 |
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f1be78d1a8
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Trying to optimize pt2:
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2018-06-18 09:36:41 +02:00 |
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Thomas Applencourt
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8a562b6b06
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Update qp_convert_qmcpack_to_ezfio.py
Fix too long gms converter
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2018-06-14 15:29:52 -05:00 |
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Thomas Applencourt
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318eb9bdae
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Merge pull request #241 from kgasperich/patch-4
alpha/beta correction
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2018-06-12 15:39:37 -05:00 |
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Kevin Gasperich
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eb8176ee18
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alpha -> beta
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2018-06-12 13:11:57 -05:00 |
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Thomas Applencourt
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9d6c22e261
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Merge pull request #240 from mcbennet/master
Correcting spin-multiplicity
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2018-06-12 11:39:00 -05:00 |
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M. Chandler Bennett
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f3f3046563
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Correcting spin-multiplicity
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2018-06-12 09:30:37 -04:00 |
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Yann Garniron
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5b60b4bee1
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syntax error in Generators_CAS
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2018-06-12 14:44:32 +02:00 |
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Thomas Applencourt
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8584fde05d
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Merge pull request #239 from kgasperich/patch-3
change dimension of diagonal_Fock_matrix_mo
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2018-06-11 18:38:00 -05:00 |
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Thomas Applencourt
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a9d16778cb
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Merge pull request #238 from kgasperich/patch-2
change 1->2 for beta electron part of cas bitmask
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2018-06-11 18:37:29 -05:00 |
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Kevin Gasperich
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ebcd925114
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change dimension of diagonal_Fock_matrix_mo
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2018-06-11 17:55:20 -05:00 |
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52eb8e996a
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minor change
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2018-06-09 14:35:33 +02:00 |
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b27b2701cf
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Warning in OCaml
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2018-06-09 12:18:12 +02:00 |
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