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unit_cell.h File Reference
#include <iosfwd>#include <vector>#include <mpqc/math/external/eigen/eigen.h>#include "mpqc/chemistry/molecule/molecule.h"#include "mpqc/mpqc_config.h"#include "mpqc/util/keyval/keyval.h"
Include dependency graph for unit_cell.h:
This graph shows which files directly or indirectly include this file:
Classes | |
| class mpqc::UnitCell | |
Namespaces | |
| mpqc | |
| The top-level namespace for all Massively Parallel Quantum Chemistry package. | |
Functions | |
| std::ostream & mpqc::operator<< (std::ostream &, UnitCell const &) | |
| print UnitCell to a std::ostream More... | |
| std::shared_ptr< UnitCell > mpqc::to_reciprocal (const std::shared_ptr< const UnitCell > &unitcell) | |
| computes the unit cell of the reciprocal lattice More... | |
| std::shared_ptr< UnitCell > mpqc::to_monkhorstpack_fbz_mesh (const std::shared_ptr< const UnitCell > &rcell, const Vector3i &mesh_size) | |
| computes the unit cell of the Monkhorst-Pack mesh for the first Brllouin zone of the reciprocal lattice More... | |
