Thomas Applencourt
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1b5166cecc
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Merge pull request #176 from scemama/master
CAS_SD_ZMQ
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2016-11-16 18:15:01 -06:00 |
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3407b6df85
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Resized array energy
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2016-11-16 21:28:10 +01:00 |
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13f2c5d5a9
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Removed state-following in MRCC
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2016-11-16 20:37:13 +01:00 |
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6c452bb63a
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Fixed selection slave
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2016-11-16 15:18:24 +01:00 |
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ba04ee0170
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Added selection_cassd_slave
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2016-11-16 14:52:12 +01:00 |
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4ab7c939e9
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Better load balancing in fci and cassd
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2016-11-16 14:00:51 +01:00 |
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53b8ef203f
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-15 18:40:11 +01:00 |
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508670f693
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Corrected bug in multi-state MRCC
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2016-11-15 18:39:44 +01:00 |
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83ff5065b9
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Corrected bug in CAS_SD
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2016-11-15 17:40:14 +01:00 |
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b13e351f59
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Fixed MRCC
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2016-11-15 11:35:15 +01:00 |
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ee658adeb7
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State following in MRCC
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2016-11-15 11:24:58 +01:00 |
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c366c201eb
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Corrected bug for multi-state MRCC
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2016-11-15 10:32:57 +01:00 |
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80d0a9420e
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Corrected some bugs in MRCC
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2016-11-14 23:57:23 +01:00 |
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9a9c5037bb
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Fixed tests
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2016-11-14 20:43:42 +01:00 |
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2b86f75527
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Fixed travis tests
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2016-11-14 19:56:54 +01:00 |
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40d5274dae
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logical comparisons with .eqv.
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2016-11-14 19:33:17 +01:00 |
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5e99f335ba
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Forgot file
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2016-11-14 17:58:21 +01:00 |
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9dcc0ba7d9
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Forgot file
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2016-11-14 17:55:33 +01:00 |
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576d4df3fb
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Forgot file
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2016-11-14 17:49:22 +01:00 |
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1de1e540fe
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Forgot file
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2016-11-14 17:48:46 +01:00 |
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5e1b077576
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CAS_SD_ZMQ works with is_in_wavefunction
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2016-11-14 17:41:30 +01:00 |
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8ef4332406
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Introduced CASSD ZMQ
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2016-11-14 15:50:28 +01:00 |
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b51cfbcfbe
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Forgot file
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2016-11-11 23:42:59 +01:00 |
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b97ca19a8c
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Made MRPT_Utils a core module
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2016-11-11 23:12:48 +01:00 |
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fe54cb2675
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Introduced PT2 energy denomitator provider
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2016-11-11 23:07:58 +01:00 |
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b0497c6594
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Updated FCI for S2 eig
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2016-11-10 14:42:41 +01:00 |
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b49fd6280d
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Moved threshold_perturbation_pt2
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2016-11-10 14:24:54 +01:00 |
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57632c6d87
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Added lambda_type=2
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2016-11-10 13:37:39 +01:00 |
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76a0d69d3b
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Removed S2 in MRCC
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2016-11-10 13:30:41 +01:00 |
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12d3c31b48
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Version with S2A in MRCC. Broken
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2016-11-10 13:27:06 +01:00 |
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5c56e066fc
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MRCC eigenfunction of S2
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2016-11-09 22:00:44 +01:00 |
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2a2e099bca
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Cleaned MRCC
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2016-11-09 15:50:51 +01:00 |
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2d1f40cae7
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Better convergence of MRCC
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2016-11-08 23:03:11 +01:00 |
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7ac373c1b3
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Fixed make_s2_eigenfunction
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2016-11-08 11:07:17 +01:00 |
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ea36e3aa28
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Cleaned MRPT
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2016-11-04 22:31:55 +01:00 |
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Thomas Applencourt
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f0c30cc7f2
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Update qp_convert_qmcpack_to_ezfio.py
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2016-11-04 16:00:47 -05:00 |
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ab7735e3f3
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Accelerated (7%) access to integrals in PT2
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2016-11-04 19:15:45 +01:00 |
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4aec6f2f00
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Gained 10% by merging selection files
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2016-11-04 18:39:36 +01:00 |
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e8e35c8215
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Corrected S2 bug in Davidson of MRCC
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2016-11-04 18:03:32 +01:00 |
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45f75131f6
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-04 17:34:07 +01:00 |
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225c1f607e
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Manu changes
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2016-11-04 17:34:05 +01:00 |
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a5a34a02f1
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Fixed get_ao_bielec_integral
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2016-11-04 14:45:08 +01:00 |
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09ead73dc7
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Improvde Davdison in MRCC
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2016-11-04 00:57:37 +01:00 |
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a592143744
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Working on mrpt
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2016-11-03 12:05:19 +01:00 |
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7769ea536c
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-03 00:31:27 +01:00 |
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33e5b93866
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Corrected bug for excited stated MRCC
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2016-11-03 00:29:49 +01:00 |
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e17e530ce1
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Now compiles with gfortran
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2016-11-02 23:55:19 +01:00 |
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a3e2292b8e
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Merge with Dr. Giner
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2016-11-02 21:46:12 +01:00 |
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Emmanuel Giner
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d13853691a
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conflicts minimized for merge
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2016-11-02 17:39:39 +01:00 |
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Emmanuel Giner
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05e641de97
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warning
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2016-11-02 16:11:13 +01:00 |
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