basis_set¶
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class
basis_set.BasisSet(basis_name, particle, origin=None, basis_file=None)¶ Basis-set interface. (dict)
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compute(coord=array([[0.0, 0.0, 0.0]]))¶ Compute all the basis-set functions at given
coord.- Parameters
coord (ndarray) – coordinates in which the basis set will be evaluated. Array shape should be (n, 3)
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deriv(coord=array([[0.0, 0.0, 0.0]]))¶ Compute first derivative for the basis-set at given
coord.- Parameters
coord (ndarray) – coordinates in which the basis set will be evaluated. Array shape should be (n, 3)
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load_file(particle, basis_file)¶ Load basis information from file with deMon2k basis-set format. See https://bse.pnl.gov/bse/portal for further information.
- Parameters
particle (str) – Symbol of the particle.
basis_file (str) – Path to the basis file.
- Returns
List of dicts with the basis-set data
Example:
[{'angular': 's', 'cont': [0.15432897, 0.15432897, 0.15432897], 'prim': [3.42525091, 3.42525091, 3.42525091]}]
- Return type
basis_data(list)
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update([E, ]**F) → None. Update D from dict/iterable E and F.¶ If E is present and has a .keys() method, then does: for k in E: D[k] = E[k] If E is present and lacks a .keys() method, then does: for k, v in E: D[k] = v In either case, this is followed by: for k in F: D[k] = F[k]
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