The C interface for LOSC localizer base. More...

Public Attributes
void(*	set_max_iter )(const LoscLocalizerBase *self, size_t max_iter)
	Set the maximum iteration number for localization. More...

void(*	set_convergence )(const LoscLocalizerBase *self, double tol)
	Set the convergence of localization. More...

void(*	set_random_permutation )(const LoscLocalizerBase *self, bool flag)
	Set flag for doing random permutation or not for Jacobi-Sweep algorithm. More...

void(*	lo_U )(const LoscLocalizerBase self, losc_matrix L, losc_matrix *U)
	Calculate the LOs and the unitary. More...

Detailed Description

The C interface for LOSC localizer base.

Note: This struct exports all the functions for LOSC localization base class. This struct servers as helper class to avoid code duplication for the implementation of C interface. There is no need for C users to create a such struct in practice.

Member Data Documentation

void(* LoscLocalizerBase::lo_U) (const LoscLocalizerBase *self, losc_matrix *L, losc_matrix *U)

Calculate the LOs and the unitary.

Parameters

[in,out]	L	A matrix with dimension of `[nbasis, nlo]`. The data of `L` is ignored at entrace. At exit, it stores the LO coefficient matrix.
[in,out]	U	A matrix with dimension of `[nlo, nlo]`. At entrance, it stores a unitary matrix as the initial guess for the localization. The unitarity of the input U matrix is not verified. At exit, it is updated by the localization process.

Note: The dimensions of input matrices will be check. It will throw an exception if they do not match the expectation.; The relation between the LOs and AOs is \( \displaystyle \psi_i = \sum_\mu C_{\mu i} \phi_{\mu}, \) in which \( \psi_i \) is the LO, \( C_{\mu i} \) is the LO coefficient matrix and \( \phi_i \) is the AO. The dimension of LO coefficient matrix is [nbasis, nlo]. The relation between the LOs and LO basis is \( \displaystyle \psi_i = \sum_j U_{\mu i} \phi_\mu, \) in which \( \psi_i \) is the LO, \( U_{\mu i} \) is the U matrix and \( \phi_\mu \) is the LO basis. The dimension of the U matrix is [nlo, nlo].

void(* LoscLocalizerBase::set_convergence) (const LoscLocalizerBase *self, double tol)

Set the convergence of localization.

Parameters

[in] tol The localization convergence tolerance.

Example: // Assume `pbase` is a existing variable with type `LoscLocalizerBase *`.
// Demo: set the tolerance to be 1e-6.
pbase->set_convergence(pbase, 1.0e-6);

void(* LoscLocalizerBase::set_max_iter) (const LoscLocalizerBase *self, size_t max_iter)

Set the maximum iteration number for localization.

Parameters

[in] max_iter The maximum number of iteration.

Example: // Assume `pbase` is a existing variable with type `LoscLocalizerBase *`.
// Demo: set max iteration number to be 100.
pbase->set_max_iter(pbase, 100);

void(* LoscLocalizerBase::set_random_permutation) (const LoscLocalizerBase *self, bool flag)

Set flag for doing random permutation or not for Jacobi-Sweep algorithm.

Parameters

[in] flag True for doing random permutation False otherwise.

Example: // Assume `pbase` is a existing variable with type `LoscLocalizerBase *`.
// Demo: set to false.
pbase->set_random_permutation(pbase, false);