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eplf
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84 Commits

Author SHA1 Message Date
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
Anthony Scemama 5444388a05 Bug natural orbitals GAMESS 2010-06-11 13:17:33 +02:00
Anthony Scemama 70da3da1cc Bug in density 2010-06-10 16:53:46 +02:00
Anthony Scemama e2ba2c91ab EPLF MCSCF tested => OK ! 2010-06-09 15:10:14 +02:00
Anthony Scemama e0ce68a4b4 Slater rules seem to be OK. testing... 2010-06-04 15:24:54 +02:00
Anthony Scemama 01ef6620cd EPLF MC OK 2010-05-28 22:08:08 +02:00
Anthony Scemama 0d69dec304 Multideterminant corrected. Bug in MPI? 2010-05-28 18:23:27 +02:00
Anthony Scemama f19db06333 Bug in interface 2010-05-27 18:11:19 +02:00
Anthony Scemama 218e33666a Test 2010-05-05 13:08:36 +02:00
Anthony Scemama 8c0527d081 cleaner gamma. Need to update doc. 2010-04-29 18:03:04 +02:00
Anthony Scemama a0eeaf84d3 Improved gamma parameter 2010-04-29 17:15:07 +02:00
Anthony Scemama cc7163ebd3 Bug in density 2010-04-29 12:59:30 +02:00
Anthony Scemama 4b123d410f MCSCF density 2010-04-28 16:07:18 +02:00
Anthony Scemama 2f01a127e7 Add stand-alone to_ezfio.exe 2010-02-25 15:27:39 +01:00
Anthony Scemama 32c57a20d5 Bug 2010-02-25 15:18:15 +01:00
Anthony Scemama 07b0dacf6c EPLF acceleration x2 2009-12-22 00:35:27 +01:00
Anthony Scemama ec34d430dc 75% acceleration 2009-12-22 00:07:34 +01:00
Anthony Scemama 4a6ce8c3d8 Accelerated gaussian product 2009-12-21 23:39:00 +01:00
Anthony Scemama d105bd8b6e Added Fortran to_cube 2009-12-10 00:58:43 +01:00