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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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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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