occ_input.h File Reference

#include <array>
#include <istream>
#include <occ/core/element.h>
#include <occ/core/molecule.h>
#include <occ/core/point_charge.h>
#include <occ/core/spinorbital.h>
#include <occ/crystal/crystal.h>
#include <occ/numint/grid_settings.h>
#include <occ/opt/optimization_state.h>
#include <occ/qm/guess_kind.h>

Include dependency graph for occ_input.h:

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Classes
struct	occ::io::ElectronInput
struct	occ::io::GeometryInput
struct	occ::io::OutputInput
struct	occ::io::DriverInput
struct	occ::io::COSXSettings
struct	occ::io::MethodInput
struct	occ::io::BasisSetInput
struct	occ::io::SolventInput
struct	occ::io::RuntimeInput
struct	occ::io::OptimizationInput
struct	occ::io::DispersionCorrectionInput
struct	occ::io::CrystalInput
struct	occ::io::PairInput
struct	occ::io::IsosurfaceInput
struct	occ::io::OccInput
class	occ::io::Element
	Utility class representing and holding data for a chemical element. More...

Namespaces
namespace	occ
namespace	occ::io
	file input and output module including reading wavefunction files

Typedefs
using	occ::io::Position = std::array<double, 3>
using	occ::io::PointChargeList = std::vector<occ::core::PointCharge>

Enumerations
enum class	occ::io::RIPolicy { occ::io::Auto , occ::io::None , occ::io::JK , occ::io::COSX }
enum	occ::io::SpinorbitalKind
	Spin treatment for molecular orbitals / SCF. More...

Functions
template<typename T>
OccInput	occ::io::build (const std::string &filename)
template<typename T>
OccInput	occ::io::build (std::istream &file)
OccInput	occ::io::read_occ_input_file (const std::string path)