QuasiHarmonic: Fix strain #224
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Previously, the strain was applied on the repeated structure. This was implemented to evaluate the same supercell for energy calculation as well as the force calculation. In the new version the strain is applied before the structure is rescaled.
jan-janssen
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liamhuber
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Mar 18, 2024
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Previously, the strain was applied on the repeated structure. This was implemented to evaluate the same supercell for energy calculation as well as the force calculation. In the new version the strain is applied before the structure is rescaled.