File calc.h

Header for thermochemistry calculation functions.

Definition (calc.h)

Detailed Description

Le Nhan Pham

2025

This header file declares functions for performing various thermochemistry calculations including ensemble averaging, moment of inertia calculations, thermodynamic property calculations, and vibrational contributions.

Includes

• chemsys.h (File chemsys.h)

• iostream

• string

• vector

Namespaces

• Namespace calc

Classes

• Struct ThermoResult

Functions

• Function calc::calcinertia

• Function calc::calcthermo(const SystemData&, double, double)

• Function calc::calcthermo(const SystemData&, double, double, double&, double&, double&, double&, double&, double&, double&, double&)

• Function calc::ensemble

• Function calc::file_exists

• Function calc::getGconc

• Function calc::getvibcontri(const SystemData&, int, double, double&, double&, double&, double&)

• Function calc::getvibcontri(const SystemData&, double, double&, double&, double&, double&)

• Function calc::showthermo

• Function calc::showvibdetail