Candidate_v1.6.1
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Last change
on this file since a844d8 was d93d2c, checked in by Frederik Heber <heber@…>, 9 years ago |
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FIX: Long-range forces were not added onto atom's forces.
- this was with highest level forces obtained from fragmentation for the
short-range interactions but not for the long-range interactions.
- TESTS: added additional tests to Fragmentation AnalyseFragmentationResults
to compare long-range forces written to tremolo file in the same way as is
already done with short-range.
- TESTFIX: Needed to re-calculate all Fragment result files, did for
short-range and both long-range versions. Energies slightly changed and thus
also derived values.
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-
Property mode
set to
100644
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File size:
768 bytes
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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 | 1 212.6423208 118.0827568 -152.099616 -129.30559 96.68999075 96.17800385 5.133079633 -44.35041931
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| 3 | 2 43.48751003 164.7089239 -42.83842276 -180.0656694 42.58102292 150.2869717 0.3916874354 -45.13544336
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| 4 | 3 15.48834707 192.1758253 -14.94986558 -207.9356036 14.20198655 178.666008 -0.2093975515 -45.02937384
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| 5 | 4 5.044995237 202.05795 -4.71250897 -217.7145164 4.360508749 188.5074858 -0.0195139539 -44.86359707
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| 6 | 5 1.242047481 205.8556865 -1.035213661 -221.4572399 0.726227674 192.1417669 -0.102152168 -44.91702634
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| 7 | 6 2.842170943e-14 206.7820896 -1.136868377e-13 -222.2653982 9.947598301e-14 192.8679946 -9.947598301e-14 -44.88071222
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