Struct IVCoordData¶
Defined in File ivcoord_data.h
Struct Documentation¶
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struct IVCoordData¶
Holds the optimized geometry and imaginary-mode displacement vectors parsed from a quantum chemistry frequency output file.
The displacement vectors (disps) are the raw mass-weighted normalized Cartesian eigenvectors as printed by the QC program. They are applied directly as a Cartesian delta (no additional mass-weighting) in accordance with the established QRC convention.
Public Functions
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inline IVCoordData()¶
Public Members
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int natom¶
Number of atoms.
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std::vector<std::string> elements¶
Element symbols (size natom)
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std::vector<std::array<double, 3>> coords¶
Optimized coordinates, Angstrom (size natom)
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std::vector<std::array<double, 3>> disps¶
Displacement eigenvectors for 1st imaginary mode (size natom)
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double im_freq¶
Imaginary frequency value (cm⁻¹, negative)
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int mode_index¶
0-based mode index in the output file
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bool parsed_ok¶
True if parsing succeeded.
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std::string error_message¶
Human-readable error when parsed_ok == false.
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inline IVCoordData()¶