Anthony Scemama
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ce07d1dc50
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Bug in density
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2012-03-08 13:10:33 +01:00 |
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Anthony Scemama
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48a001a353
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Bug
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2012-01-26 09:37:21 +01:00 |
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Anthony Scemama
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4c4564d050
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Accelerations
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2011-05-25 11:52:10 +02:00 |
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Anthony Scemama
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fdaaa4cfe0
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One-electron density matrix OK + Bug corrected for phase factors
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2011-03-23 13:46:05 +01:00 |
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Anthony Scemama
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cd0cc7b1a5
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Introduced second order density matrix
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2011-02-14 12:04:15 +01:00 |
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Anthony Scemama
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15082646ca
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Acceleration of multi-det
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2011-02-11 09:11:15 +01:00 |
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Anthony Scemama
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6dfe81c8bc
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Acceleration
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2010-12-17 12:03:50 +01:00 |
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Anthony Scemama
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a982d23987
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Bug correction
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2010-12-17 11:45:12 +01:00 |
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Anthony Scemama
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77ca64c612
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Acceleration
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2010-12-17 11:39:42 +01:00 |
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Anthony Scemama
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921e8429cd
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Acceleration
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2010-12-17 11:31:05 +01:00 |
|
Anthony Scemama
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dad4163808
|
Improved AO overlap
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2010-10-27 18:16:57 +02:00 |
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Anthony Scemama
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42d8ba45ec
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Improved EPLF function for large gammas
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2010-10-27 17:11:38 +02:00 |
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Anthony Scemama
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e9733253c3
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Improved eplf function
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2010-10-06 13:27:18 +02:00 |
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Anthony Scemama
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0e1c2f74a9
|
optimizations
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2010-10-05 19:07:42 +02:00 |
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Anthony Scemama
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e2ba2c91ab
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EPLF MCSCF tested => OK !
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2010-06-09 15:10:14 +02:00 |
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Anthony Scemama
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e0ce68a4b4
|
Slater rules seem to be OK. testing...
|
2010-06-04 15:24:54 +02:00 |
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Anthony Scemama
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01ef6620cd
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EPLF MC OK
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2010-05-28 22:08:08 +02:00 |
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Anthony Scemama
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0d69dec304
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Multideterminant corrected. Bug in MPI?
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2010-05-28 18:23:27 +02:00 |
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Anthony Scemama
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218e33666a
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Test
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2010-05-05 13:08:36 +02:00 |
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Anthony Scemama
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8c0527d081
|
cleaner gamma. Need to update doc.
|
2010-04-29 18:03:04 +02:00 |
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Anthony Scemama
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a0eeaf84d3
|
Improved gamma parameter
|
2010-04-29 17:15:07 +02:00 |
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Anthony Scemama
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cc7163ebd3
|
Bug in density
|
2010-04-29 12:59:30 +02:00 |
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Anthony Scemama
|
07b0dacf6c
|
EPLF acceleration x2
|
2009-12-22 00:35:27 +01:00 |
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Anthony Scemama
|
ec34d430dc
|
75% acceleration
|
2009-12-22 00:07:34 +01:00 |
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Anthony Scemama
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4a6ce8c3d8
|
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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895a341298
|
Repaired MPI and output grids to EZFIO
|
2009-11-06 00:27:24 +01:00 |
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Anthony Scemama
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75ad773cbd
|
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
|
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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