Emmanuel Giner
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de209b3fa8
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pouet
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2017-02-03 11:51:22 +01:00 |
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Emmanuel Giner
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eda249e631
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final version of MRPT, at least I hope
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2016-12-05 15:10:53 +01:00 |
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Emmanuel Giner
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a946fc615b
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Beginning to merge MRCC and MRPT
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2016-11-29 16:48:24 +01:00 |
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Emmanuel Giner
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38ccfc0cf1
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Trying do really fo sin free multiple excitations
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2016-11-28 14:51:12 +01:00 |
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Emmanuel Giner
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8c6bb03a23
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Fixed the perturbation with psi_ref instead of psi_det
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2016-11-25 23:07:45 +01:00 |
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Emmanuel Giner
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2ef6699aaa
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minor change in loc_exchange_int
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2016-11-25 19:32:12 +01:00 |
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Emmanuel Giner
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ed1c7eb6f4
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minor modifs in printing
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2016-11-25 19:23:09 +01:00 |
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520bb45be8
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Accelerated selection
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2016-11-22 13:03:23 +01:00 |
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c2a7d25615
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FCI stops exactly at the required number of determinants
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2016-11-22 12:55:42 +01:00 |
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f326801e56
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Fixed mrcepa0_general.irp.f
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2016-11-21 23:31:28 +01:00 |
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94d7aed238
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Changed symmetrization of H_mrcc
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2016-11-21 23:17:43 +01:00 |
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c11dfed16b
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Improved convergence of multi-state
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2016-11-21 21:42:28 +01:00 |
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ae7e9361b9
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Improved convergence of multi-state
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2016-11-21 21:25:38 +01:00 |
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f2fdcb379d
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Single state diagonalization in MRCC
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2016-11-20 22:55:10 +01:00 |
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7f9d19346e
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Fixed compilation
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2016-11-20 22:46:10 +01:00 |
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ebcbcd8d35
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-20 22:45:11 +01:00 |
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92c954143c
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Bug in MRSC2
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2016-11-20 22:14:06 +01:00 |
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fe11f2bace
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Improved state following
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2016-11-19 00:39:02 +01:00 |
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9a06b970de
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State following OK
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2016-11-18 22:22:46 +01:00 |
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1446bf9ace
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Cleaned Davidson
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2016-11-18 22:08:08 +01:00 |
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8c93d3b1a8
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State following seems to work
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2016-11-18 21:31:55 +01:00 |
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38c6fc7bb8
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Implemented dressed S2 matrix
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2016-11-18 19:17:34 +01:00 |
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5e3201cea9
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Removed spin contaminants of Davidson
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2016-11-18 15:06:33 +01:00 |
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278c961c0f
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Converge MRCC to 1.e-6
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2016-11-17 23:28:37 +01:00 |
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Emmanuel Giner
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8a91b293bf
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now eigenfunction of S^2
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2016-11-17 17:03:48 +01:00 |
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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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Emmanuel Giner
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90042a19f4
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Dressed matrix for pt2 works for one state
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2016-11-16 16:38:57 +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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