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eplf
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  • 4f15626893 Fix README: master Anthony Scemama 2020-06-03 23:37:35 +0200
  • 918d847826 Update README Anthony Scemama 2020-06-03 00:44:56 +0200
  • c443dfb4c5 Update README Anthony Scemama 2020-06-03 00:40:28 +0200
  • 7e44111935 Updated for 2020 Anthony Scemama 2020-06-03 00:28:14 +0200
  • 711c7ce5e3 Minor bugs Anthony Scemama 2012-09-21 11:18:49 +0200
  • 32af225063 Bug in max size of density matrix Anthony Scemama 2012-06-01 11:23:54 +0200
  • 1fba725094 Configure options Anthony Scemama 2012-06-01 00:34:47 +0200
  • b43bc90498 Optimizations Anthony Scemama 2012-06-01 00:19:08 +0200
  • 40ad59efa8 Optimized eplf integrals Anthony Scemama 2012-05-31 23:26:30 +0200
  • 8a1c7a03a8 Bugs Anthony Scemama 2012-05-31 22:43:06 +0200
  • ce07d1dc50 Bug in density Anthony Scemama 2012-03-08 13:10:33 +0100
  • 48a001a353 Bug Anthony Scemama 2012-01-26 09:37:21 +0100
  • 57f3d60e52 Bug Anthony Scemama 2011-05-28 10:56:18 +0200
  • 4c4564d050 Accelerations Anthony Scemama 2011-05-25 11:52:10 +0200
  • f37354d98c Acceleration with a large number of dets Anthony Scemama 2011-05-25 09:47:00 +0200
  • 2b22d66cef Bug Anthony Scemama 2011-03-30 19:40:29 +0200
  • f6ad2c1a29 Bug Anthony Scemama 2011-03-23 16:25:48 +0100
  • d4607cc3f9 Checkpoint of density matrices Anthony Scemama 2011-03-23 15:49:40 +0100
  • fdaaa4cfe0 One-electron density matrix OK + Bug corrected for phase factors Anthony Scemama 2011-03-23 13:46:05 +0100
  • cd0cc7b1a5 Introduced second order density matrix Anthony Scemama 2011-02-14 12:04:15 +0100
  • 15082646ca Acceleration of multi-det Anthony Scemama 2011-02-11 09:11:15 +0100
  • 8d290ed264 Reduce number of dets Anthony Scemama 2010-12-17 12:04:50 +0100
  • 6dfe81c8bc Acceleration Anthony Scemama 2010-12-17 12:03:50 +0100
  • a982d23987 Bug correction Anthony Scemama 2010-12-17 11:45:12 +0100
  • 77ca64c612 Acceleration Anthony Scemama 2010-12-17 11:39:42 +0100
  • 921e8429cd Acceleration Anthony Scemama 2010-12-17 11:31:05 +0100
  • 2df6bebcf8 Improvements Anthony Scemama 2010-12-03 16:06:01 +0100
  • dad4163808 Improved AO overlap Anthony Scemama 2010-10-27 18:16:57 +0200
  • 42d8ba45ec Improved EPLF function for large gammas Anthony Scemama 2010-10-27 17:11:38 +0200
  • b638782709 Improved interface for G09 Anthony Scemama 2010-10-08 14:42:35 +0200
  • 21bebc57b4 Cleaned configure script Anthony Scemama 2010-10-08 12:36:02 +0200
  • e9733253c3 Improved eplf function Anthony Scemama 2010-10-06 13:27:18 +0200
  • 0e1c2f74a9 optimizations Anthony Scemama 2010-10-05 19:07:42 +0200
  • 1ddc502c46 Typo in doc Anthony Scemama 2010-07-17 13:37:57 +0200
  • 445316803d Improved documentation Anthony Scemama 2010-07-16 17:50:42 +0200
  • 4dc0e83a94 Bug in configure script Anthony Scemama 2010-07-16 14:59:17 +0200
  • c26efd97a4 Improved documentation Anthony Scemama 2010-07-13 19:45:35 +0200
  • b5172e33ae corrected to_ezfio.exe Anthony Scemama 2010-06-30 10:12:00 +0200
  • 35b8342b3e Added aim executable Anthony Scemama 2010-06-30 00:03:01 +0200
  • 55b17c0384 Removed q5cost from to_ezfio.exe Anthony Scemama 2010-06-29 14:03:39 +0200
  • ce393c8324 Improved eplf_edit Anthony Scemama 2010-06-29 13:47:45 +0200
  • 7f41a82af0 eplf_edit Anthony Scemama 2010-06-28 11:50:03 +0200
  • 94ac846d36 Display position of attractors Anthony Scemama 2010-06-25 09:58:53 +0200
  • 3ef75ef8b8 Improved topological partition. Added eplf and density partition Anthony Scemama 2010-06-24 10:40:51 +0200
  • b5ed1429af Topological partition almost works Anthony Scemama 2010-06-23 18:29:18 +0200
  • 472865bb69 Started to work on grid partitioning Anthony Scemama 2010-06-23 15:57:49 +0200
  • f463cb672e Configure script Anthony Scemama 2010-06-22 21:31:56 +0200
  • ba98fcf957 Improved input files. Work to do Anthony Scemama 2010-06-22 15:59:15 +0200
  • b92517db0b Improved input Anthony Scemama 2010-06-22 12:53:29 +0200
  • 919c59a86f Added input wrapper Anthony Scemama 2010-06-22 12:35:25 +0200
  • 5444388a05 Bug natural orbitals GAMESS Anthony Scemama 2010-06-11 13:17:33 +0200
  • 70da3da1cc Bug in density Anthony Scemama 2010-06-10 16:53:46 +0200
  • e2ba2c91ab EPLF MCSCF tested => OK ! Anthony Scemama 2010-06-09 15:10:14 +0200
  • e0ce68a4b4 Slater rules seem to be OK. testing... Anthony Scemama 2010-06-04 15:24:54 +0200
  • 01ef6620cd EPLF MC OK Anthony Scemama 2010-05-28 22:08:08 +0200
  • 0d69dec304 Multideterminant corrected. Bug in MPI? Anthony Scemama 2010-05-28 18:23:27 +0200
  • f19db06333 Bug in interface Anthony Scemama 2010-05-27 18:11:19 +0200
  • 218e33666a Test Anthony Scemama 2010-05-05 13:08:36 +0200
  • 8c0527d081 cleaner gamma. Need to update doc. Anthony Scemama 2010-04-29 18:03:04 +0200
  • a0eeaf84d3 Improved gamma parameter Anthony Scemama 2010-04-29 17:15:07 +0200
  • cc7163ebd3 Bug in density Anthony Scemama 2010-04-29 12:59:30 +0200
  • 4b123d410f MCSCF density Anthony Scemama 2010-04-28 16:07:18 +0200
  • 2f01a127e7 Add stand-alone to_ezfio.exe Anthony Scemama 2010-02-25 15:27:39 +0100
  • 32c57a20d5 Bug Anthony Scemama 2010-02-25 15:18:15 +0100
  • 07b0dacf6c EPLF acceleration x2 Anthony Scemama 2009-12-22 00:35:27 +0100
  • ec34d430dc 75% acceleration Anthony Scemama 2009-12-22 00:07:34 +0100
  • 4a6ce8c3d8 Accelerated gaussian product Anthony Scemama 2009-12-21 23:39:00 +0100
  • d105bd8b6e Added Fortran to_cube Anthony Scemama 2009-12-10 00:58:43 +0100
  • b0556c4f98 Introduced templates Anthony Scemama 2009-12-09 23:28:19 +0100
  • f0689c031a Merge branch 'master' of ssh://scemama@eplf.git.sourceforge.net/gitroot/eplf/eplf Anthony Scemama 2009-12-09 09:49:30 +0100
  • 8fb2d38a3a Created to_cube program. Not working. Anthony Scemama 2009-12-09 09:48:50 +0100
  • fab6ef7e30 Added to_cube.py Anthony Scemama 2009-12-04 16:14:23 +0100
  • 38ade7947e Bug in to_ezfio Anthony Scemama 2009-12-04 11:17:44 +0100
  • e662517974 Bug in to_ezfio.py Anthony Scemama 2009-12-04 11:14:58 +0100
  • 3a98a6f9de Added -DMPI to irpf90 Anthony Scemama 2009-12-04 10:45:39 +0100
  • 7dc90e40fc Removed make.config Anthony Scemama 2009-12-04 10:43:30 +0100
  • 6d29b1d8c9 Improved Makefile and configure Anthony Scemama 2009-12-04 10:42:19 +0100
  • 895a341298 Repaired MPI and output grids to EZFIO Anthony Scemama 2009-11-06 00:27:24 +0100
  • 6fcf244b85 Lpalacian of density Anthony Scemama 2009-10-30 10:44:03 +0100
  • 75ad773cbd ELF added Anthony Scemama 2009-10-29 18:57:46 +0100
  • 3e97da35f5 First working version. Anthony Scemama 2009-10-12 17:37:07 +0200
  • 688fe8a722 Preparation for SourceForge Anthony Scemama 2009-09-29 13:42:56 +0200
  • 576063dab3 qcio file as an argument Anthony Scemama 2009-09-11 17:35:23 +0200
  • 70c3eba68c Added eplf_input Anthony Scemama 2009-06-19 11:38:34 +0200
  • 1f98448f75 added eplf_input.py Anthony Scemama 2009-06-19 11:38:23 +0200
  • be4107e031 eplf rpm Anthony Scemama 2009-06-19 11:36:01 +0200
  • da570c030f Acceleration Anthony Scemama 2009-06-15 11:33:16 +0200
  • dc47a48108 Added types.h Anthony Scemama 2009-06-10 00:41:32 +0200
  • a7867c90d9 Removed files Anthony Scemama 2009-06-02 12:45:06 +0200
  • 5090be993a Added RPM Anthony Scemama 2009-06-02 12:44:41 +0200
  • 7a644b4b42 Changed Makefile for distribution Anthony Scemama 2009-06-02 12:43:35 +0200
  • 5de7b72028 Added recursive fortran func Anthony Scemama 2009-05-20 17:57:35 +0200
  • 5069a720a0 Reduce memory and correct bug with qcio Anthony Scemama 2009-05-18 15:00:54 +0200
  • 03565ea88b Small acceleration Anthony Scemama 2009-05-15 17:43:02 +0200
  • 79949f7bca Using MO basis => fast!!! Anthony Scemama 2009-05-15 17:18:39 +0200
  • b61b8e51e3 Parallel and OK. Anthony Scemama 2009-05-15 01:01:27 +0200
  • 2a64971195 d_up_up is negative for open shell => bug Anthony Scemama 2009-05-14 17:48:27 +0200
  • 1284eab958 Numeric integrals for test. Analytic integrals OK Anthony Scemama 2009-05-14 15:25:18 +0200
  • af8b3d3dfc Seems OK Anthony Scemama 2009-05-14 00:45:29 +0200
  • dd5ad983c0 Provide overlap matrix Anthony Scemama 2009-05-12 00:02:55 +0200