Class Scine::Utils::ExternalQC::InputFileCreator¶
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class
InputFileCreator
¶ This class creates ORCA input files.
Public Functions
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void
createInputFile
(const std::string &filename, const AtomCollection &atoms, const Settings &settings, const PropertyList &requiredProperties)¶ Create the ORCA input file with the filename ‘filename’.
- Parameters
filename
: Name of the input file.atoms
: Molecular structure.settings
: Settings of the calculation.requiredProperties
: All the required properties (energy, gradients,…)
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void
createInputFile
(std::ostream &out, const AtomCollection &atoms, const Settings &settings, const PropertyList &requiredProperties)¶ Create the ORCA input file with the filename ‘filename’.
- Parameters
out
: std::ostream.atoms
: Molecular structure.settings
: Settings of the calculation.requiredProperties
: All the required properties (energy, gradients,…)
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void