trah.cc File Reference

#include <algorithm>
#include <cmath>
#include "votca/xtp/trah.h"

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Namespaces
namespace	votca
	Provides a means for comparing floating point numbers.
namespace	votca::xtp
	Charge transport classes.
namespace	votca::xtp::trah
	Trust-region augmented-Hessian (TRAH) step for orbital rotations, after Helmich-Paris, J. Chem. Phys. 154, 164104 (2021).

Functions
StepResult	votca::xtp::trah::Step (const Eigen::VectorXd &g, const Eigen::VectorXd &diag, const HessianProduct &hessian, double trust_radius, const StepOptions &opt=StepOptions(), Subspace *subspace=nullptr)
Eigen::MatrixXd	votca::xtp::trah::RotateOrbitals (const Eigen::MatrixXd &C, const Eigen::VectorXd &x, Index nocc)
Eigen::VectorXd	votca::xtp::trah::OccVirt (const Eigen::MatrixXd &M, Index nocc)