Add QCSchema Basis #280
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Add QCSchema Basis #280
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tovrstra
reviewed
Sep 13, 2021
| if "ecp_electrons" in center_data[center]: | ||
| ecp_electrons = center["ecp_electrons"] | ||
| else: | ||
| ecp_electrons = 0 |
tovrstra
reviewed
Sep 13, 2021
| ) | ||
| angmoms = shell["angular_momentum"] | ||
| exps = np.array(shell["exponents"]) | ||
| coeffs = np.array([[x for x in segment] for segment in shell["coefficients"]]) |
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May be simplified?
Suggested change
| coeffs = np.array([[x for x in segment] for segment in shell["coefficients"]]) | |
| coeffs = np.array(shell["coefficients"]) |
|
@wilhadams Thanks for the PR. Please let me know if you'd like me to review it a more in depth. |
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This adds the QCSchema basis load_one and dump_one. I wouldn't ever use this schema over the Basis Set Exchange's basis schema, which is just slightly incompatible with this schema for unknown reasons. In future it would probably be better to use the BSE python module for converting basis set data.