util.cpp File Reference
Include dependency graph for util.cpp:
Namespaces | |
| mpqc | |
| The top-level namespace for all Massively Parallel Quantum Chemistry package. | |
| mpqc::lcao | |
| mpqc::lcao::gaussian | |
| mpqc::lcao::gaussian::detail | |
Functions | |
| std::shared_ptr< const Basis > | mpqc::lcao::gaussian::detail::shift_basis_origin (const Basis &basis, const Vector3d &shift) |
| This shifts the origin of a Basis object. More... | |
| std::shared_ptr< const Basis > | mpqc::lcao::gaussian::detail::make_sublattice_basis (const Basis &basis, const std::vector< Vector3i > &sublattice, const UnitCell &unitcell, const Vector3d &offset=Vector3d::Zero()) |
| This makes a union of Basis objects for a subset of unit cells of a lattice. More... | |
| std::shared_ptr< const Basis > | mpqc::lcao::gaussian::detail::make_supercell_basis (const Basis &basis, const Supercell &supercell, const UnitCell &unitcell, const Vector3d &offset=Vector3d::Zero(), const bool use_top_half=false) |
| This creates a Basis for a supercell using the basis for its unit cell. More... | |
| std::unordered_map< size_t, size_t > | mpqc::lcao::gaussian::detail::compute_shell_offset (const Basis &basis) |
| This computes shell offsets for every cluster in a basis. More... | |
| func_offset_list | mpqc::lcao::gaussian::detail::compute_func_offset_list (const ShellVec &cluster, const size_t bf_first) |
| This computes cluster & basis function offsets for every shell in a cluster. More... | |
