sc::HundsFEMOSeeker Class Reference

Finds the FEMO configuration that corresponds to the maximum multiplicity. More...

#include <chemistry/qc/wfn/femo.h>

Public Member Functions
	HundsFEMOSeeker (int nelectron, double Etol, bool allow_closed_shell, const RefDiagSCMatrix &evalsa, const RefDiagSCMatrix &evalsb=0)
const Ref< FEMO > &	result () const

Static Public Attributes
static double	tolerance

Detailed Description

Finds the FEMO configuration that corresponds to the maximum multiplicity.

Configuration A is preferred to B if it has higher muliplicity AND its energy is greater than that of B by at most Etol. if allow_closed_shell is set to false, only try open-shell configurations

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

• src/lib/chemistry/qc/wfn/femo.h