Struct HighLevelEnergyData

• Defined in File high_level_energy.h

Struct Documentation

struct HighLevelEnergyData

Complete energy data container for high-level calculations.

This structure holds all energy components and calculated thermodynamic properties for a single high-level energy calculation. It combines high-level electronic energies with low-level thermal corrections and provides comprehensive thermodynamic analysis.

Sources

The structure is organized into logical groups:

• High-level electronic energies (from current directory)

• Low-level thermal data (from parent directory)

• Calculated intermediate values

• Final thermodynamic quantities

• Additional metadata and status information

Units

• High-level: Accurate electronic energies (DFT, MP2, CCSD(T), etc.)

• Low-level: Geometry optimization and frequency calculations (B3LYP, etc.)

• Combined: Best of both levels for accurate thermodynamics

Public Functions

HighLevelEnergyData() = default

Default constructor for container operations.

inline HighLevelEnergyData(const std::string &fname)

Constructor with filename initialization.

Parameters:

fname – Name of the log file for this calculation

Public Members

std::string filename

Original log file name.