A new function to contract the coordinates after the random generation to ensure that the atoms are not to far apart. #53
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Signed-off-by: Jonathan Schöps <[email protected]>
Signed-off-by: Jonathan Schöps <[email protected]>
Signed-off-by: Jonathan Schöps <[email protected]>
Signed-off-by: Jonathan Schöps <[email protected]>
…ent and clean Signed-off-by: Marcel Müller <[email protected]>
Suggest changes to `dev/contract_coordinates` to make code more consist…
…ev/contract_coordinates
…ords Signed-off-by: Jonathan Schöps <[email protected]>
Signed-off-by: Jonathan Schöps <[email protected]>
Signed-off-by: Jonathan Schöps <[email protected]>
Signed-off-by: Jonathan Schöps <[email protected]>
Signed-off-by: Jonathan Schöps <[email protected]>
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thfroitzheim
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General remarks on the PR
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jonathan-schoeps
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Oct 7, 2024
marcelmbn
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Signed-off-by: Jonathan Schöps <[email protected]>
Co-authored-by: Marcel Mueller <[email protected]>
Co-authored-by: Marcel Mueller <[email protected]>
marcelmbn
requested changes
Oct 8, 2024
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General comment: Just resolve the conversations which are obviously solved or deprecated (due to updated code). |
Signed-off-by: Jonathan Schöps <[email protected]>
marcelmbn
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Oct 8, 2024
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A new function
contract_coordinateshas been added to contract the coordinates after they have been created to ensure that the atoms are not too far apart and that the QM method can converge within a geometry optimization. The contraction works by moving each atom towards the origin. If the atom comes close to another atom, the movement is stopped. It is possible to activate the function via the.tomlfile or via a flag.The
get_xyz_strfunction has also been added to be able to print the xyz coordinates to the terminal in the same way as a `.xyz' structure.Linked to the issues #5 , #7 and part of #24.