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eplf
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102 Commits

Author SHA1 Message Date
Anthony Scemama 4f15626893 Fix README: 2020-06-03 23:37:35 +02:00
Anthony Scemama 918d847826 Update README 2020-06-03 00:44:56 +02:00
Anthony Scemama c443dfb4c5 Update README 2020-06-03 00:40:28 +02:00
Anthony Scemama 7e44111935 Updated for 2020 2020-06-03 00:33:30 +02:00
Anthony Scemama 711c7ce5e3 Minor bugs 2012-09-21 11:18:49 +02:00
Anthony Scemama 32af225063 Bug in max size of density matrix 2012-06-01 11:23:54 +02:00
Anthony Scemama 1fba725094 Configure options 2012-06-01 00:34:47 +02:00
Anthony Scemama b43bc90498 Optimizations 2012-06-01 00:19:08 +02:00
Anthony Scemama 40ad59efa8 Optimized eplf integrals 2012-05-31 23:50:48 +02:00
Anthony Scemama 8a1c7a03a8 Bugs 2012-05-31 22:43:06 +02:00
Anthony Scemama ce07d1dc50 Bug in density 2012-03-08 13:10:33 +01:00
Anthony Scemama 48a001a353 Bug 2012-01-26 09:37:21 +01:00
Anthony Scemama 57f3d60e52 Bug 2011-05-28 10:56:18 +02:00
Anthony Scemama 4c4564d050 Accelerations 2011-05-25 11:52:10 +02:00
Anthony Scemama f37354d98c Acceleration with a large number of dets 2011-05-25 09:47:00 +02:00
Anthony Scemama 2b22d66cef Bug 2011-03-30 19:40:29 +02:00
Anthony Scemama f6ad2c1a29 Bug 2011-03-23 16:25:48 +01:00
Anthony Scemama d4607cc3f9 Checkpoint of density matrices 2011-03-23 15:49:40 +01:00
Anthony Scemama fdaaa4cfe0 One-electron density matrix OK + Bug corrected for phase factors 2011-03-23 13:46:05 +01:00
Anthony Scemama cd0cc7b1a5 Introduced second order density matrix 2011-02-14 12:04:15 +01:00
Anthony Scemama 15082646ca Acceleration of multi-det 2011-02-11 09:11:15 +01:00
Anthony Scemama 8d290ed264 Reduce number of dets 2010-12-17 12:04:50 +01:00
Anthony Scemama 6dfe81c8bc Acceleration 2010-12-17 12:03:50 +01:00
Anthony Scemama a982d23987 Bug correction 2010-12-17 11:45:12 +01:00
Anthony Scemama 77ca64c612 Acceleration 2010-12-17 11:39:42 +01:00
Anthony Scemama 921e8429cd Acceleration 2010-12-17 11:31:05 +01:00
Anthony Scemama 2df6bebcf8 Improvements 2010-12-03 16:06:01 +01:00
Anthony Scemama dad4163808 Improved AO overlap 2010-10-27 18:16:57 +02:00
Anthony Scemama 42d8ba45ec Improved EPLF function for large gammas 2010-10-27 17:11:38 +02:00
Anthony Scemama b638782709 Improved interface for G09 2010-10-08 14:42:35 +02:00
Anthony Scemama 21bebc57b4 Cleaned configure script 2010-10-08 12:36:02 +02:00
Anthony Scemama e9733253c3 Improved eplf function 2010-10-06 13:27:18 +02:00
Anthony Scemama 0e1c2f74a9 optimizations 2010-10-05 19:07:42 +02:00
Anthony Scemama 1ddc502c46 Typo in doc 2010-07-17 13:37:57 +02:00
Anthony Scemama 445316803d Improved documentation 2010-07-16 17:50:42 +02:00
Anthony Scemama 4dc0e83a94 Bug in configure script 2010-07-16 14:59:17 +02:00
Anthony Scemama c26efd97a4 Improved documentation 2010-07-13 19:45:35 +02:00
Anthony Scemama b5172e33ae corrected to_ezfio.exe 2010-06-30 10:12:00 +02:00
Anthony Scemama 35b8342b3e Added aim executable 2010-06-30 00:03:01 +02:00
Anthony Scemama 55b17c0384 Removed q5cost from to_ezfio.exe 2010-06-29 14:03:39 +02:00
Anthony Scemama ce393c8324 Improved eplf_edit 2010-06-29 13:47:45 +02:00
Anthony Scemama 7f41a82af0 eplf_edit 2010-06-28 11:50:03 +02:00
Anthony Scemama 94ac846d36 Display position of attractors 2010-06-25 09:58:53 +02:00
Anthony Scemama 3ef75ef8b8 Improved topological partition. Added eplf and density partition 2010-06-24 10:40:51 +02:00
Anthony Scemama b5ed1429af Topological partition almost works 2010-06-23 18:29:18 +02:00
Anthony Scemama 472865bb69 Started to work on grid partitioning 2010-06-23 15:57:49 +02:00
Anthony Scemama f463cb672e Configure script 2010-06-22 21:31:56 +02:00
Anthony Scemama ba98fcf957 Improved input files. Work to do 2010-06-22 15:59:15 +02:00
Anthony Scemama b92517db0b Improved input 2010-06-22 12:53:29 +02:00
Anthony Scemama 919c59a86f Added input wrapper 2010-06-22 12:35:25 +02:00