Fix copying of TMolecule #1292
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Fix copying of TMolecule #1292
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Signed-off-by: Igor S. Gerasimov <[email protected]>
Signed-off-by: Igor S. Gerasimov <[email protected]>
Signed-off-by: Igor S. Gerasimov <[email protected]>
thfroitzheim
reviewed
Jun 8, 2025
| & mol0%lattice, mol0%pbc) | ||
| self%ftype = mol0%ftype | ||
| end subroutine copyMolecule |
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Maybe we should merge the TMolecule copy part here with the = assignment and add a deep copy of everything. Then one could still just use the assignment with =
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By some reason, GCC 12.2 does not copy some data between TMolecule objects and, therefore, there is some trash in output like (it is xtbopt.xyz):
This patch fixes it. Not sure that I found all places, but at least GFN2 geometry optimizations work well.