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13c1b5d47c
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Restored symmetrization
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2016-11-30 11:32:40 +01:00 |
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45183fdd8d
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Fixed mrcc_selected
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2016-11-29 17:54:10 +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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2dcb4eba0d
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Fixed Pseudo and dummy atoms
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2016-11-29 16:43:36 +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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67a37a145a
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Merge branch 'scemama-master'
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2016-11-25 19:32:53 +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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3aa10822b5
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protect itermax
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2016-11-23 22:27:10 +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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Yann Garniron
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aebc386a3e
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removed selection_single
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2016-11-21 13:45:32 +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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Thomas Applencourt
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16f43222f2
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Update qp_convert_output_to_ezfio.py
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2016-11-17 10:47:43 -06:00 |
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Thomas Applencourt
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2376fc2f2d
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Create a main for MRPT_Utils
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2016-11-17 10:38:58 -06:00 |
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Thomas Applencourt
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2dc3eea92b
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Update qp_convert_output_to_ezfio.py
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2016-11-17 10:32:36 -06:00 |
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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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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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816abadda8
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Bug in random number
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2016-11-16 22:08:43 +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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9e88e7f0de
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Put davdison_sze_max in EZFIO
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2016-11-16 13:43:59 +01:00 |
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3c230b42fe
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Introduced davidson_diag_hjj_sjj_mmap
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2016-11-16 10:17:37 +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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