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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 Attributes | |
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std::shared_ptr < GenericMethodWrapper > | calculator |
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std::shared_ptr < GenericMethodWrapper > | calculatorFeO |
| Eigen::VectorXd | mosFeO |
Protected Member Functions | |
| bool | headerPresent () |