solvation_correction.h File Reference

#include <fmt/format.h>
#include <occ/core/energy_components.h>
#include <occ/core/log.h>
#include <occ/core/timings.h>
#include <occ/core/units.h>
#include <occ/qm/cphf.h>
#include <occ/qm/expectation.h>
#include <occ/numint/grid_settings.h>
#include <occ/qm/mo.h>
#include <occ/qm/scf_method.h>
#include <occ/gto/shell.h>
#include <occ/scrf/reaction_field.h>
#include <occ/solvent/cosmo.h>
#include <occ/solvent/parameters.h>
#include <memory>
#include <optional>
#include <stdexcept>

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Classes
class	occ::solvent::ContinuumSolvationModel
	SMD-style continuum solvation model used by the HF/DFT pipeline. More...
class	occ::solvent::SolvationCorrectedProcedure< Proc >
struct	occ::solvent::MolecularOrbitals

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

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

Enumerations
enum	occ::solvent::SpinorbitalKind
	Spin treatment for molecular orbitals / SCF. More...