MADNESS 0.10.1
Classes | Namespaces | Typedefs | Variables
ESInterface.h File Reference
#include <madness/mra/mra.h>
#include <array>
#include <bitset>
#include <functional>
#include <ostream>
#include <string>
#include <madness/chem/basis.h>
Include dependency graph for ESInterface.h:
This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

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.