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Scine::Sparrow
5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow
5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Class to create the wavefunction information needed for outputting densities,... Note that NDDO methods have their own STO-6G expansion, fine tuned according to their parameters, while for DFTB methods the STO-6G expansion of the PM6 method was used. Since STO-6G expansions are very similar one-another, the implementation ease of this was deemed a satisfactory compromise. If the underlying calculator has not been initialized, then care must be taken that outside of this function a calculation is performed. This class handles only s, p and d orbitals. More...
Public Member Functions | |
| MoldenFileGenerator (const GenericMethodWrapper &calculator) | |
| Sets the calculator from which to generate a molden file. More... | |
| void | generateWavefunctionInformation (std::ostream &out) const |
| Method to generate the molden input and print it somewhere. More... | |
Class to create the wavefunction information needed for outputting densities,... Note that NDDO methods have their own STO-6G expansion, fine tuned according to their parameters, while for DFTB methods the STO-6G expansion of the PM6 method was used. Since STO-6G expansions are very similar one-another, the implementation ease of this was deemed a satisfactory compromise. If the underlying calculator has not been initialized, then care must be taken that outside of this function a calculation is performed. This class handles only s, p and d orbitals.
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explicit |
Sets the calculator from which to generate a molden file.
| calculator | a reference to a GenericMethodWrapper instance. |
| void Scine::Sparrow::MoldenFileGenerator::generateWavefunctionInformation | ( | std::ostream & | out | ) | const |
Method to generate the molden input and print it somewhere.
| out | The stream the molden input is written to. |
1.8.5 
