votca::xtp::Espfit Member List

This is the complete list of members for votca::xtp::Espfit, including all inherited members.

conditionnumber_	votca::xtp::Espfit	private
do_svd_	votca::xtp::Espfit	private
Espfit(Logger &log)	votca::xtp::Espfit	inline
EvalNuclearPotential(const QMMolecule &atoms, Grid &grid)	votca::xtp::Espfit	private
Fit2Density(const Orbitals &orbitals, const QMState &state, std::string gridsize)	votca::xtp::Espfit
FitPartialCharges(const Orbitals &orbitals, const Grid &grid, double netcharge)	votca::xtp::Espfit	private
log_	votca::xtp::Espfit	private
pairconstraint_	votca::xtp::Espfit	private
regionconstraint_	votca::xtp::Espfit	private
setPairConstraint(std::vector< std::pair< Index, Index > > pairconstraint)	votca::xtp::Espfit	inline
setRegionConstraint(std::vector< QMFragment< double > > regionconstraint)	votca::xtp::Espfit	inline
setUseSVD(double conditionnumber)	votca::xtp::Espfit	inline