mpqc::lcao::pbc::detail::zOrbitalLocalizationGradient< Mat > Struct Template Referenceabstract
Documentation
template<typename Mat>
struct mpqc::lcao::pbc::detail::zOrbitalLocalizationGradient< Mat >
Abstract periodic orbital gradient.
Public Types | |
| using | MatrixzVec = std::vector< Mat > |
Public Member Functions | |
| virtual const Vector3i & | localization_range () const =0 |
| virtual std::vector< std::vector< Mat > > | precompute_gradient (MatrixzVec const &C, Eigen::Vector3i const &nk)=0 |
| virtual std::vector< std::vector< Mat > > | shift_Q (std::vector< MatrixzVec > const &Q_list, const Supercell::Point &R_pt, Eigen::Vector3i const &nk, const std::shared_ptr< const UnitCell > &k_mesh_unitcell) const =0 |
| virtual double | compute_function (std::vector< MatrixzVec > const &Q_list, MatrixzVec const &Wn, Eigen::Vector3i const &nk) const =0 |
| virtual std::vector< Mat > | compute_gradient (std::vector< MatrixzVec > const &Q_list, MatrixzVec const &Wn, Eigen::Vector3i const &nk) const =0 |
| virtual std::vector< Mat > | compute_numerical_gradient (std::vector< MatrixzVec > const &Q_list, MatrixzVec const &Wn, double delta, Eigen::Vector3i const &nk) const =0 |
| virtual std::vector< Mat > | compute_numerical_G (std::vector< MatrixzVec > const &Q_list, MatrixzVec const &Wn, double delta, Eigen::Vector3i const &nk) const =0 |
Member Typedef Documentation
◆ MatrixzVec
template<typename Mat >
| using mpqc::lcao::pbc::detail::zOrbitalLocalizationGradient< Mat >::MatrixzVec = std::vector<Mat> |
Member Function Documentation
◆ compute_function()
template<typename Mat >
|
pure virtual |
◆ compute_gradient()
template<typename Mat >
|
pure virtual |
calculates the gradient of a given function of the orbitals
- Parameters
-
[in] C input LCAOs: one matrix for each k point [in] nk the vector specifying the number of k points in each direction; number of k points in any direction is an odd, positive integer
- Returns
- Q_list the Qs for each atom A and each unique pair of k1 and k2
- Parameters
-
[in] Q_list the Qs for each atom A and each unique pair of k1 and k2 [in] Wn the nth iteration of the transformation matrices: one matrix for each k point
- Returns
- Gamma_n the nth iteration of the gradient: one matrix for each k point
Implemented in mpqc::lcao::pbc::detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >.
◆ compute_numerical_G()
template<typename Mat >
|
pure virtual |
◆ compute_numerical_gradient()
template<typename Mat >
|
pure virtual |
◆ localization_range()
template<typename Mat >
|
pure virtual |
- Returns
- @cn={nx,ny,nz}, where
ni>=0, defines the range of the supercell on which localization is performed; specifically, the supercell includes unit cells with lattice indices in[-n,n] .
- Warning
- if localization had not been performed, this will return
{-1,-1,-1}
Implemented in mpqc::lcao::pbc::detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >.
◆ precompute_gradient()
template<typename Mat >
|
pure virtual |
◆ shift_Q()
template<typename Mat >
|
pure virtual |
The documentation for this struct was generated from the following file:
- mpqc/chemistry/qc/lcao/scf/pbc/zorbital_localization.h
