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Scine::Sparrow
3.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Public Member Functions | |
| def | setUp |
| def | test_energy |
| def | test_gradient |
| def | test_hessian |
| def | test_atomic_hessians |
| def | test_bond_orders |
Public Attributes | |
| calculator | |