Loading...
Searching...
No Matches
trah.h File Reference
Include dependency graph for trah.h:
This graph shows which files directly or indirectly include this file:
Go to the source code of this file.
Classes | |
| struct | votca::xtp::trah::StepOptions |
| struct | votca::xtp::trah::StepResult |
| struct | votca::xtp::trah::Subspace |
| class | votca::xtp::trah::TrustRadius |
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). | |
Macros | |
| #define | VOTCA_XTP_TRAH_H |
Typedefs | |
| using | votca::xtp::trah::HessianProduct = std::function<Eigen::MatrixXd(const Eigen::MatrixXd&)> |
| Hessian applied to the columns of V (n x k), returning n x k. | |
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) |
