ESInterface.h File Reference

#include <madness/mra/mra.h>
#include <array>
#include <bitset>
#include <functional>
#include <ostream>
#include <string>
#include <madness/chem/basis.h>

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Classes
struct	slymer::Atom
	An atom (symbol and position). More...
class	slymer::ES_Interface
	Abstract base class for interfacing with electronic structure codes. More...

Namespaces
namespace	slymer
namespace	slymer::Properties

Typedefs
using	slymer::Atoms = std::vector< Atom >
	A set of atoms.
using	slymer::Properties::Properties = std::bitset< 5 >
	Different properties that can be read from electronic structure codes.

Variables
constexpr Properties	slymer::Properties::Atoms = 1 << 1
	The atoms & positions.
constexpr Properties	slymer::Properties::Basis = 1 << 0
	The basis set.
constexpr Properties	slymer::Properties::Energies = 1 << 2
	The MO energies.
constexpr Properties	slymer::Properties::MOs = 1 << 3
	The MO vector coefficients.
constexpr Properties	slymer::Properties::None = 0
	No properties.
constexpr Properties	slymer::Properties::Occupancies = 1 << 4
	MO occupancies.