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Cylindrical symmetry point groups incompatible with LAS #28

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MatthewRHermes opened this issue Jun 16, 2023 · 0 comments
Open

Cylindrical symmetry point groups incompatible with LAS #28

MatthewRHermes opened this issue Jun 16, 2023 · 0 comments
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enhancement New feature or request

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@MatthewRHermes
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At some point, a development of PySCF's point-group symmetry handling made it so that the cylindrical point groups (Dinfh and Cinfv) are no longer compatible with LASSCF due to the use of the function "h1e_for_cas" in label_symmetry_.
MatthewRHermes added a commit that referenced this issue Jun 16, 2023
@MatthewRHermes
Issue #28 safety
29e441d 
Detailed NotImplementedError; rename h1e_for_cas and get_h1cas
-> h1e_for_las, get_h1las
@MatthewRHermes MatthewRHermes added the enhancement New feature or request label Nov 8, 2023
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@MatthewRHermes