Class Scine::Utils::ExternalQC::OrcaMainOutputParser¶
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class
OrcaMainOutputParser¶ This class parses information out of the main ORCA output file.
Public Functions
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OrcaMainOutputParser(const std::string &outputFileName)¶ Constructor.
- Parameters
outputFileName: Name of the output file.
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double
getEnergy() const¶ Parse the energy from the ORCA output.
- Return
The energy as a double.
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int
getNumberAtoms() const¶ Parse the number of atoms from the ORCA output.
- Return
The number of atoms.
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GradientCollection
getGradients() const¶ Parse the gradients from the ORCA output.
- Return
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