Vectors in the virtual-occupied space (U, B, residuals) are single matrices: nvirt x nocc for a restricted reference; for unrestricted the alpha (nvirt_a x n_alpha) and beta blocks one after the other, column-major, as one column. More...

#include <cphf.h>

Public Attributes
std::vector< Mat >	U
	one per RHS
std::vector< double >	residuals
	final max \|residual\| per RHS
std::vector< Mat >	R
	final residual B - A U per RHS
std::vector< Mat >	G
	G[D(U)] C_o for the final U (the response is linear, so it is carried along with U at no extra cost).
int	iterations {0}
int	response_builds {0}
	number of D1 densities passed to G in total
bool	converged {false}

Detailed Description

Vectors in the virtual-occupied space (U, B, residuals) are single matrices: nvirt x nocc for a restricted reference; for unrestricted the alpha (nvirt_a x n_alpha) and beta blocks one after the other, column-major, as one column.

Solver::block views either per channel.

Member Data Documentation

◆ converged

bool occ::qm::cphf::Result::converged {false}

◆ G

std::vector<Mat> occ::qm::cphf::Result::G

G[D(U)] C_o for the final U (the response is linear, so it is carried along with U at no extra cost).

◆ iterations

int occ::qm::cphf::Result::iterations {0}

◆ R

std::vector<Mat> occ::qm::cphf::Result::R

final residual B - A U per RHS

◆ residuals

std::vector<double> occ::qm::cphf::Result::residuals

final max |residual| per RHS

◆ response_builds

int occ::qm::cphf::Result::response_builds {0}

number of D1 densities passed to G in total

◆ U

std::vector<Mat> occ::qm::cphf::Result::U

one per RHS

The documentation for this struct was generated from the following file:

/home/runner/work/occ/occ/include/occ/qm/cphf.h

Public Attributes