votca 2026-dev
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trapfinder.h File Reference
#include <vector>
#include "eigen.h"
#include "tofgraph.h"
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Classes

class  votca::xtp::TrapFinder
 Identifies traps (single sites or clusters) of a charge transport network from the slow modes of the master equation, after Chen, van der Hoorn and Baumeier (spectral clustering of molecular charge transport networks). More...
struct  votca::xtp::TrapFinder::Settings
struct  votca::xtp::TrapFinder::Trap
struct  votca::xtp::TrapFinder::Result

Namespaces

namespace  votca
 Provides a means for comparing floating point numbers.
namespace  votca::xtp
 Charge transport classes.

Macros

#define VOTCA_XTP_TRAPFINDER_H

Macro Definition Documentation

◆ VOTCA_XTP_TRAPFINDER_H

#define VOTCA_XTP_TRAPFINDER_H

Definition at line 22 of file trapfinder.h.