smd.h File Reference

#include <occ/core/atom.h>
#include <occ/core/linear_algebra.h>
#include <occ/solvent/parameters.h>
#include <vector>

Include dependency graph for smd.h:

Namespaces
namespace	occ
namespace	occ::solvent
	solvation models for correction of QM methods (implicit only for now)
namespace	occ::solvent::smd

Functions
Vec	occ::solvent::smd::atomic_surface_tension (const SMDSolventParameters &, const IVec &, const Mat3N &)
Vec	occ::solvent::smd::atomic_surface_tension (const SMDSolventParameters &, const IVec &, const Mat3N &, const Vec &)
Vec	occ::solvent::smd::intrinsic_coulomb_radii (const IVec &nums, const SMDSolventParameters &)
Vec	occ::solvent::smd::cds_radii (const IVec &nums, const SMDSolventParameters &)
Vec	occ::solvent::smd::intrinsic_coulomb_radii (const std::vector< core::Atom > &, const SMDSolventParameters &)
Vec	occ::solvent::smd::cds_radii (const std::vector< core::Atom > &, const SMDSolventParameters &)
double	occ::solvent::smd::molecular_surface_tension (const SMDSolventParameters &)