Basis function labels #49
Replies: 3 comments 3 replies
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The For example the orbital mapping the getter is defined in Fortran at tblite/src/tblite/api/calculator.f90 Lines 430 to 454 in 08f1bb9 Exported via C at tblite/include/tblite/calculator.h Lines 122 to 126 in 08f1bb9 Wrapped in the CFFI layer at tblite/python/tblite/library.py Lines 352 to 360 in 08f1bb9 And exposed as getter in tblite/python/tblite/interface.py Line 416 in 08f1bb9 New properties like the angular momenta can be added in a similar way. |
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Thank you! I think angular momentum is the last bit of information I would need; if there are no updates on this I will try to make the respective commit next weekend. |
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Thank both of you! I wonder if it is possible to get more detailed information about the basis, e.g. I want to know whether a p-orbital is px, py or pz. This would be greatly helpful for me to understand which is which in the density matrix I retrieve from the result. |
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Hello all!
I was wondering whether it is possible to get AO labels (preferably in a string format similar to pySCF's) from tblite at this point; it would be great if this could be done inside the Python API along with all the other information about the calculation.
Thank you!
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