Fix copying of TMolecule#1292
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foxtran wants to merge 3 commits intogrimme-lab:mainfrom
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thfroitzheim
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Jun 8, 2025
| Call init(self, mol0%at, mol0%sym, mol0%xyz, mol0%chrg, mol0%uhf, & | ||
| & 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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Signed-off-by: Igor S. Gerasimov <foxtranigor@gmail.com>
Signed-off-by: Igor S. Gerasimov <foxtranigor@gmail.com>
Signed-off-by: Igor S. Gerasimov <foxtranigor@gmail.com>
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@foxtran does this still fix a problem? If yes, I would merge it |
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I would prefer to implement check in LLVM flang firstly to find all problematic places. |
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#1380 is not fixed by this although it seems related edit: def related to gnu-12, gnu-15 works fine |
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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.