Anthony Scemama
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a0eeaf84d3
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Improved gamma parameter
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2010-04-29 17:15:07 +02:00 |
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Anthony Scemama
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cc7163ebd3
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Bug in density
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2010-04-29 12:59:30 +02:00 |
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Anthony Scemama
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4b123d410f
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MCSCF density
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2010-04-28 16:07:18 +02:00 |
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Anthony Scemama
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2f01a127e7
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Add stand-alone to_ezfio.exe
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2010-02-25 15:27:39 +01:00 |
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Anthony Scemama
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32c57a20d5
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Bug
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2010-02-25 15:18:15 +01:00 |
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Anthony Scemama
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07b0dacf6c
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EPLF acceleration x2
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2009-12-22 00:35:27 +01:00 |
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Anthony Scemama
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ec34d430dc
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75% acceleration
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2009-12-22 00:07:34 +01:00 |
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Anthony Scemama
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4a6ce8c3d8
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Accelerated gaussian product
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2009-12-21 23:39:00 +01:00 |
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Anthony Scemama
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d105bd8b6e
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Added Fortran to_cube
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2009-12-10 00:58:43 +01:00 |
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Anthony Scemama
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b0556c4f98
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Introduced templates
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2009-12-09 23:28:19 +01:00 |
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Anthony Scemama
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f0689c031a
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Merge branch 'master' of ssh://scemama@eplf.git.sourceforge.net/gitroot/eplf/eplf
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2009-12-09 09:49:30 +01:00 |
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Anthony Scemama
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8fb2d38a3a
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Created to_cube program. Not working.
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2009-12-09 09:48:50 +01:00 |
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Anthony Scemama
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fab6ef7e30
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Added to_cube.py
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2009-12-04 16:14:23 +01:00 |
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Anthony Scemama
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38ade7947e
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Bug in to_ezfio
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2009-12-04 11:17:44 +01:00 |
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Anthony Scemama
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e662517974
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Bug in to_ezfio.py
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2009-12-04 11:14:58 +01:00 |
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Anthony Scemama
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3a98a6f9de
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Added -DMPI to irpf90
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2009-12-04 10:45:39 +01:00 |
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Anthony Scemama
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7dc90e40fc
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Removed make.config
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2009-12-04 10:43:30 +01:00 |
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Anthony Scemama
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6d29b1d8c9
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Improved Makefile and configure
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2009-12-04 10:42:19 +01:00 |
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Anthony Scemama
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895a341298
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Repaired MPI and output grids to EZFIO
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2009-11-06 00:27:24 +01:00 |
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Anthony Scemama
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6fcf244b85
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Lpalacian of density
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2009-10-30 10:44:03 +01:00 |
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Anthony Scemama
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75ad773cbd
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ELF added
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2009-10-29 18:57:46 +01:00 |
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Anthony Scemama
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3e97da35f5
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First working version.
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2009-10-12 17:37:07 +02:00 |
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688fe8a722
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Preparation for SourceForge
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2009-09-29 13:42:56 +02:00 |
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576063dab3
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qcio file as an argument
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2009-09-11 17:35:23 +02:00 |
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|
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70c3eba68c
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Added eplf_input
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2009-06-19 11:38:34 +02:00 |
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1f98448f75
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added eplf_input.py
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2009-06-19 11:38:23 +02:00 |
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be4107e031
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eplf rpm
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2009-06-19 11:36:01 +02:00 |
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da570c030f
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Acceleration
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2009-06-15 11:33:16 +02:00 |
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|
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dc47a48108
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Added types.h
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2009-06-10 00:41:32 +02:00 |
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a7867c90d9
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Removed files
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2009-06-02 12:45:06 +02:00 |
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5090be993a
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Added RPM
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2009-06-02 12:44:41 +02:00 |
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7a644b4b42
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Changed Makefile for distribution
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2009-06-02 12:43:35 +02:00 |
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5de7b72028
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Added recursive fortran func
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2009-05-20 17:57:35 +02:00 |
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5069a720a0
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Reduce memory and correct bug with qcio
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2009-05-18 15:00:54 +02:00 |
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03565ea88b
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Small acceleration
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2009-05-15 17:43:02 +02:00 |
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79949f7bca
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Using MO basis => fast!!!
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2009-05-15 17:18:39 +02:00 |
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b61b8e51e3
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Parallel and OK.
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2009-05-15 01:01:27 +02:00 |
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2a64971195
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d_up_up is negative for open shell => bug
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2009-05-14 17:48:27 +02:00 |
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1284eab958
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Numeric integrals for test. Analytic integrals OK
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2009-05-14 15:25:18 +02:00 |
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af8b3d3dfc
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Seems OK
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2009-05-14 00:45:29 +02:00 |
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dd5ad983c0
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Provide overlap matrix
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2009-05-12 00:02:55 +02:00 |
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44b010d794
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Integral over contracted basis functions OK.
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2009-05-11 23:43:45 +02:00 |
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432cbe0736
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Obara Saika for primitive overlap integral
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2009-05-11 22:17:21 +02:00 |
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