Class Scine::Sparrow::MoldenFileGenerator

class MoldenFileGenerator

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.

Public Functions

MoldenFileGenerator(const GenericMethodWrapper &calculator)

Sets the calculator from which to generate a molden file.

Parameters

void generateWavefunctionInformation(std::ostream &out) const

Method to generate the molden input and print it somewhere.

Parameters

  • out: The stream the molden input is written to.