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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:
759 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 | 1 109.5725464 92.22603035 -28.30834514 -7.086304126 162.6925575 99.95178052 215.6484136 178.0052026
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| 3 | 2 28.06866179 99.63652457 -15.28747868 -14.20166454 88.64196382 174.0023742 86.13566826 245.2355697
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| 4 | 3 19.98115622 107.1708966 -9.539494425 -19.9924897 41.68391179 220.9604262 42.58607916 288.1463434
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| 5 | 4 11.89423105 115.2288677 -4.97725781 -24.55212157 17.89036462 244.7539734 19.83008004 310.878598
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| 6 | 5 2.55560913 124.4977011 -1.691802058 -27.84426577 5.088680314 257.5556577 4.260685327 326.3648273
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| 7 | 6 1.421085472e-14 127.0627898 -1.065814104e-14 -29.54924324 -4.618527782e-14 262.644338 -5.329070518e-14 330.6086413
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