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:
197 bytes
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| 1 | level nuclei_long electron_long
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| 2 | 1 -33.12758611 -129.30559
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| 3 | 2 -29.77869778 -180.0656694
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| 4 | 3 -29.26959554 -207.9356036
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| 5 | 4 -29.2070306 -217.7145164
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| 6 | 5 -29.31547294 -221.4572399
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| 7 | 6 -29.39740359 -222.2653982
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