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Last change
on this file since fe02bf was d29b31, checked in by Frederik Heber <heber@…>, 11 years ago |
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Longrange energy is now also calculated for level 1.
- level 1 sum is incorrect within a molecule but correct between molecules.
- TESTFIX: both analysing long range results required new
..LongRangeResults.dat as level 1 full_potential is missing for new
summation.
- TESTFIX: note that only change in O/PBC's .._LongRangeEnergy.dat is
additional line for level 1. All other values are exactly the same as must be
expected. (and .._Times.dat required replacement, too)
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-
Property mode
set to
100644
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File size:
763 bytes
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| Line | |
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| 1 | level electron_longrange electron_shortrange mixed_longrange mixed_shortrange nuclei_longrange nuclei_shortrange total_longrange total_shortrange
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| 2 | 1 212.671318 118.1516779 -152.0727576 -129.3670455 91.37384208 71.17947195 -0.1003552059 -69.40294126
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| 3 | 2 43.48108774 164.7172068 -42.83092933 -180.0753376 42.23805004 120.315264 0.05727911151 -75.11820443
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| 4 | 3 15.48947992 192.179765 -14.95016983 -207.9378282 14.34846394 148.2048501 -0.06239581142 -75.49104123
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| 5 | 4 5.048412645 202.056709 -4.713682227 -217.7146657 4.413711832 158.1396022 0.03476002223 -75.23302026
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| 6 | 5 1.243649324 205.8559821 -1.036332297 -221.4570609 0.7425886572 161.8107254 -0.08642661234 -75.24741427
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| 7 | 6 -2.842170943e-14 206.7820896 0 -222.2653982 -2.131628207e-14 162.553314 -4.97379915e-14 -75.19539279
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