#include <smd_solvation.h>

Classes
struct	Result

Public Member Functions
	SMDCalculator (const std::string &basename, const std::vector< occ::core::Molecule > &molecules, const std::vector< occ::qm::Wavefunction > &wavefunctions, const std::string &solvent, occ::io::JsonCache &cache, const SMDSettings &settings=SMDSettings{})
Result	calculate ()

Constructor & Destructor Documentation

◆ SMDCalculator()

occ::cg::SMDCalculator::SMDCalculator	(	const std::string &	basename,
		const std::vector< occ::core::Molecule > &	molecules,
		const std::vector< occ::qm::Wavefunction > &	wavefunctions,
		const std::string &	solvent,
		occ::io::JsonCache &	cache,
		const SMDSettings &	settings = SMDSettings{} )

Result occ::cg::SMDCalculator::calculate ( )

The documentation for this class was generated from the following file: