#include <bulksimulation.h>
Public Attributes | |
| bool | available = false |
| std::string | message |
| Index | sites = 0 |
| Eigen::Vector3d | velocity = Eigen::Vector3d::Zero() |
| Eigen::Matrix3d | diffusion = Eigen::Matrix3d::Zero() |
| Eigen::VectorXd | occupation |
| std::string | solver |
| double | backward_error = 0.0 |
| bool | converged = false |
Detailed Description
one carrier without sampling (master equation): stationary distribution pi (L^T pi = 0), drift v = sum_i pi_i b_i with b_i = sum_j w_ij R_ij, and the diffusion tensor from the corrector chi (L chi = v - b): D = 1/2 sum_i pi_i sum_j w_ij g g^T, g = R_ij + chi_j
- chi_i. Needs a unique stationary distribution: exactly one closed class of sites (sites from which the carrier cannot leave); otherwise available is false.
Definition at line 127 of file bulksimulation.h.
Member Data Documentation
◆ available
| bool votca::xtp::BulkSimulation::ExactResult::available = false |
Definition at line 128 of file bulksimulation.h.
◆ backward_error
| double votca::xtp::BulkSimulation::ExactResult::backward_error = 0.0 |
Definition at line 135 of file bulksimulation.h.
◆ converged
| bool votca::xtp::BulkSimulation::ExactResult::converged = false |
Definition at line 136 of file bulksimulation.h.
◆ diffusion
| Eigen::Matrix3d votca::xtp::BulkSimulation::ExactResult::diffusion = Eigen::Matrix3d::Zero() |
Definition at line 132 of file bulksimulation.h.
◆ message
| std::string votca::xtp::BulkSimulation::ExactResult::message |
Definition at line 129 of file bulksimulation.h.
◆ occupation
| Eigen::VectorXd votca::xtp::BulkSimulation::ExactResult::occupation |
Definition at line 133 of file bulksimulation.h.
◆ sites
| Index votca::xtp::BulkSimulation::ExactResult::sites = 0 |
Definition at line 130 of file bulksimulation.h.
◆ solver
| std::string votca::xtp::BulkSimulation::ExactResult::solver |
Definition at line 134 of file bulksimulation.h.
◆ velocity
| Eigen::Vector3d votca::xtp::BulkSimulation::ExactResult::velocity = Eigen::Vector3d::Zero() |
Definition at line 131 of file bulksimulation.h.
The documentation for this struct was generated from the following file:
- xtp/include/votca/xtp/bulksimulation.h
