util.h File Reference
#include "mpqc/chemistry/molecule/lattice/supercell.h"#include "mpqc/chemistry/molecule/lattice/unit_cell.h"#include "mpqc/math/external/eigen/eigen.h"
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Namespaces | |
| mpqc | |
| The top-level namespace for all Massively Parallel Quantum Chemistry package. | |
| mpqc::detail | |
Functions | |
| int64_t | mpqc::detail::direct_ord_idx (Vector3i const &in_3D_idx, Vector3i const &lattice_max) |
| This takes the 3D index of a direct lattice and returns the corresponding ordinal index. More... | |
| int64_t | mpqc::detail::direct_ord_idx (int64_t x, int64_t y, int64_t z, Vector3i const &lattice_max) |
| This takes the 3D index of a direct lattice and returns the corresponding ordinal index. More... | |
| int64_t | mpqc::detail::k_ord_idx (Vector3i const &in_3D_idx, Vector3i const &nk) |
| This takes the 3D index of a reciprocal lattice and returns the corresponding ordinal index. More... | |
| int64_t | mpqc::detail::k_ord_idx (int64_t x, int64_t y, int64_t z, Vector3i const &nk) |
| This takes the 3D index of a reciprocal lattice and returns the corresponding ordinal index. More... | |
| Vector3i | mpqc::detail::direct_3D_idx (const int64_t ord_idx, Vector3i const &lattice_max) |
| This takes the ordinal index of a direct lattice and returns the corresponding 3D index. More... | |
| Vector3i | mpqc::detail::k_3D_idx (const int64_t ord_idx, Vector3i const &nk) |
| This takes the ordinal index of a reciprocal lattice and returns the corresponding 3D index. More... | |
| template<typename ABCRange > | |
| std::shared_ptr< std::remove_reference_t< ABCRange > > | mpqc::detail::shift_atom_based_clusterables (ABCRange &&range_of_atom_based_clusterables, Vector3d const &shift) |
| This shifts the position of range of atom-based clusterables. More... | |
| bool | mpqc::detail::is_in_lattice_range (Vector3i const &in_idx, Vector3i const &range, Vector3i const ¢er) |
| This determines if a unit cell is included by the give lattice range. More... | |
| Vector3d | mpqc::detail::lattice_vector (Supercell::Point const &pt, const UnitCell &unitcell) |
| This converts a point in a lattice and returns its coordinates in the lab frame. More... | |
| Vector3d | mpqc::detail::lattice_vector (Vector3i const &n, const UnitCell &unitcell) |
| This converts a point in a lattice and returns its coordinates in the lab frame. More... | |
| Vector3d | mpqc::detail::lattice_vector (Supercell::const_iterator const &supercell_iterator, const UnitCell &unitcell) |
| This converts a point in a supercell of a lattice and returns its coordinates in the lab frame. More... | |
| unsigned int | mpqc::detail::lattice_ndim (const Vector3i &lattice_range) |
