external_potential.h File Reference

#include <fmt/core.h>
#include <occ/core/linear_algebra.h>
#include <occ/core/point_charge.h>
#include <string>
#include <string_view>
#include <vector>

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Classes
struct	occ::qm::PointChargePotential
	Plain external point charges (vacuum Coulomb). More...
struct	occ::qm::WolfPointChargePotential
	Wolf-summed periodic point charges. More...

Namespaces
namespace	occ
namespace	occ::qm
	quantum mechanics/quantum chemistry functionality including Hartree-Fock and more

Concepts
concept	occ::qm::ExternalPotential
	Concept for an external-potential model: a self-contained engine that produces a one-electron potential matrix V_ext and the nuclear–external interaction energy when handed an SCF procedure (HF/DFT/etc.).

Typedefs
using	occ::qm::PointChargeList = std::vector<occ::core::PointCharge>