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102 Commits

Author SHA1 Message Date
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
Anthony Scemama b0556c4f98 Introduced templates 2009-12-09 23:28:19 +01:00
Anthony Scemama f0689c031a Merge branch 'master' of ssh://scemama@eplf.git.sourceforge.net/gitroot/eplf/eplf 2009-12-09 09:49:30 +01:00
Anthony Scemama 8fb2d38a3a Created to_cube program. Not working. 2009-12-09 09:48:50 +01:00
Anthony Scemama fab6ef7e30 Added to_cube.py 2009-12-04 16:14:23 +01:00
Anthony Scemama 38ade7947e Bug in to_ezfio 2009-12-04 11:17:44 +01:00
Anthony Scemama e662517974 Bug in to_ezfio.py 2009-12-04 11:14:58 +01:00
Anthony Scemama 3a98a6f9de Added -DMPI to irpf90 2009-12-04 10:45:39 +01:00
Anthony Scemama 7dc90e40fc Removed make.config 2009-12-04 10:43:30 +01:00
Anthony Scemama 6d29b1d8c9 Improved Makefile and configure 2009-12-04 10:42:19 +01:00
Anthony Scemama 895a341298 Repaired MPI and output grids to EZFIO 2009-11-06 00:27:24 +01:00
Anthony Scemama 6fcf244b85 Lpalacian of density 2009-10-30 10:44:03 +01:00
Anthony Scemama 75ad773cbd ELF added 2009-10-29 18:57:46 +01:00
Anthony Scemama 3e97da35f5 First working version. 2009-10-12 17:37:07 +02:00
Anthony Scemama 688fe8a722 Preparation for SourceForge 2009-09-29 13:42:56 +02:00
Anthony Scemama 576063dab3 qcio file as an argument 2009-09-11 17:35:23 +02:00
Anthony Scemama 70c3eba68c Added eplf_input 2009-06-19 11:38:34 +02:00
Anthony Scemama 1f98448f75 added eplf_input.py 2009-06-19 11:38:23 +02:00
Anthony Scemama be4107e031 eplf rpm 2009-06-19 11:36:01 +02:00
Anthony Scemama da570c030f Acceleration 2009-06-15 11:33:16 +02:00
Anthony Scemama dc47a48108 Added types.h 2009-06-10 00:41:32 +02:00
Anthony Scemama a7867c90d9 Removed files 2009-06-02 12:45:06 +02:00
Anthony Scemama 5090be993a Added RPM 2009-06-02 12:44:41 +02:00
Anthony Scemama 7a644b4b42 Changed Makefile for distribution 2009-06-02 12:43:35 +02:00
Anthony Scemama 5de7b72028 Added recursive fortran func 2009-05-20 17:57:35 +02:00
Anthony Scemama 5069a720a0 Reduce memory and correct bug with qcio 2009-05-18 15:00:54 +02:00
Anthony Scemama 03565ea88b Small acceleration 2009-05-15 17:43:02 +02:00
Anthony Scemama 79949f7bca Using MO basis => fast!!! 2009-05-15 17:18:39 +02:00
Anthony Scemama b61b8e51e3 Parallel and OK. 2009-05-15 01:01:27 +02:00
Anthony Scemama 2a64971195 d_up_up is negative for open shell => bug 2009-05-14 17:48:27 +02:00
Anthony Scemama 1284eab958 Numeric integrals for test. Analytic integrals OK 2009-05-14 15:25:18 +02:00
Anthony Scemama af8b3d3dfc Seems OK 2009-05-14 00:45:29 +02:00
Anthony Scemama dd5ad983c0 Provide overlap matrix 2009-05-12 00:02:55 +02:00