#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 | |
| slymer | |
| slymer::Properties | |
Typedefs | |
| using | slymer::Atoms = std::vector< Atom > |
| A set of atoms. More... | |
| using | slymer::Properties::Properties = std::bitset< 5 > |
| Different properties that can be read from electronic structure codes. More... | |
Variables | |
| constexpr Properties | slymer::Properties::Atoms = 1 << 1 |
| The atoms & positions. More... | |
| constexpr Properties | slymer::Properties::Basis = 1 << 0 |
| The basis set. More... | |
| constexpr Properties | slymer::Properties::Energies = 1 << 2 |
| The MO energies. More... | |
| constexpr Properties | slymer::Properties::MOs = 1 << 3 |
| The MO vector coefficients. More... | |
| constexpr Properties | slymer::Properties::None = 0 |
| No properties. More... | |
| constexpr Properties | slymer::Properties::Occupancies = 1 << 4 |
| MO occupancies. More... | |
