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Last change
on this file since 88bb6b was 878044, checked in by Frederik Heber <heber@…>, 15 years ago |
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Added (simple) regression tests for joiner and analyzer for heptan.
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Property mode
set to
100644
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File size:
629 bytes
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| 1 | # Plot of min error between approximated forces and full forces versus the Bond Order, created on Thu Sep 15 16:01:58 2011
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| 2 | # Order Frag.No. Type No Pos0 Pos1 Pos2 Total0 Total1 Total2
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| 3 | 1 7 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -3.807367e-03 -2.268296e-03 -5.981896e-04
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| 4 | 2 6 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -1.952943e-04 -6.366520e-05 -2.871521e-04
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| 5 | 3 5 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 3.703762e-04 -3.429760e-05 0.000000e+00
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| 6 | 4 4 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 1.488309e-04 9.583940e-05 0.000000e+00
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