PLMD::ves::LinearBasisSetExpansion Member List

This is the complete list of members for PLMD::ves::LinearBasisSetExpansion, including all inherited members.

action_pntr_	PLMD::ves::LinearBasisSetExpansion	private
args_pntrs_	PLMD::ves::LinearBasisSetExpansion	private
basisf_pntrs_	PLMD::ves::LinearBasisSetExpansion	private
beta() const	PLMD::ves::LinearBasisSetExpansion	inline
beta_	PLMD::ves::LinearBasisSetExpansion	private
bias_coeffs_pntr_	PLMD::ves::LinearBasisSetExpansion	private
bias_grid_pntr_	PLMD::ves::LinearBasisSetExpansion	private
bias_withoutcutoff_grid_pntr_	PLMD::ves::LinearBasisSetExpansion	private
BiasCoeffs() const	PLMD::ves::LinearBasisSetExpansion	inline
biasCutoffActive() const	PLMD::ves::LinearBasisSetExpansion
calculateReweightFactor() const	PLMD::ves::LinearBasisSetExpansion
calculateTargetDistAveragesFromGrid(const Grid *)	PLMD::ves::LinearBasisSetExpansion	private
fes_grid_pntr_	PLMD::ves::LinearBasisSetExpansion	private
getBasisSetConstant()	PLMD::ves::LinearBasisSetExpansion	inline
getBasisSetValue(const std::vector< double > &, const size_t, std::vector< BasisFunctions * > &, CoeffsVector *)	PLMD::ves::LinearBasisSetExpansion	static
getBasisSetValue(const std::vector< double > &, const size_t)	PLMD::ves::LinearBasisSetExpansion	inline
getBasisSetValues(const std::vector< double > &, std::vector< double > &, std::vector< BasisFunctions * > &, CoeffsVector *, Communicator *comm_in=NULL)	PLMD::ves::LinearBasisSetExpansion	static
getBasisSetValues(const std::vector< double > &, std::vector< double > &, const bool parallel=true)	PLMD::ves::LinearBasisSetExpansion	inline
getBeta() const	PLMD::ves::LinearBasisSetExpansion	inline
getBias(const std::vector< double > &, bool &, const bool parallel=true)	PLMD::ves::LinearBasisSetExpansion	inline
getBiasAndForces(const std::vector< double > &, bool &, std::vector< double > &, std::vector< double > &, std::vector< BasisFunctions * > &, CoeffsVector *, Communicator *comm_in=NULL)	PLMD::ves::LinearBasisSetExpansion	static
getBiasAndForces(const std::vector< double > &, bool &, std::vector< double > &, std::vector< double > &)	PLMD::ves::LinearBasisSetExpansion	inline
getBiasAndForces(const std::vector< double > &, bool &, std::vector< double > &)	PLMD::ves::LinearBasisSetExpansion	inline
getGridBins() const	PLMD::ves::LinearBasisSetExpansion	inline
getKbT() const	PLMD::ves::LinearBasisSetExpansion	inline
getNumberOfArguments() const	PLMD::ves::LinearBasisSetExpansion	inline
getNumberOfBasisFunctions() const	PLMD::ves::LinearBasisSetExpansion	inline
getNumberOfCoeffs() const	PLMD::ves::LinearBasisSetExpansion	inline
getPntrsToArguments() const	PLMD::ves::LinearBasisSetExpansion	inline
getPntrsToBasisFunctions() const	PLMD::ves::LinearBasisSetExpansion	inline
getPntrToBiasCoeffs() const	PLMD::ves::LinearBasisSetExpansion	inline
getPntrToBiasGrid() const	PLMD::ves::LinearBasisSetExpansion	inline
getStepOfLastBiasGridUpdate() const	PLMD::ves::LinearBasisSetExpansion	inline
getStepOfLastBiasWithoutCutoffGridUpdate() const	PLMD::ves::LinearBasisSetExpansion	inline
getStepOfLastFesGridUpdate() const	PLMD::ves::LinearBasisSetExpansion	inline
grid_bins_	PLMD::ves::LinearBasisSetExpansion	private
grid_max_	PLMD::ves::LinearBasisSetExpansion	private
grid_min_	PLMD::ves::LinearBasisSetExpansion	private
isStaticTargetDistFileOutputActive() const	PLMD::ves::LinearBasisSetExpansion	private
kBT() const	PLMD::ves::LinearBasisSetExpansion	inline
kbt_	PLMD::ves::LinearBasisSetExpansion	private
label_	PLMD::ves::LinearBasisSetExpansion	private
LinearBasisSetExpansion(const std::string &, const double, Communicator &, const std::vector< Value * > &, std::vector< BasisFunctions * > &, CoeffsVector *bias_coeffs_pntr_in=NULL)	PLMD::ves::LinearBasisSetExpansion	explicit
LinearBasisSetExpansion(const LinearBasisSetExpansion &)	PLMD::ves::LinearBasisSetExpansion	explicitprivate
linkAction(Action *)	PLMD::ves::LinearBasisSetExpansion
linkVesBias(VesBias *)	PLMD::ves::LinearBasisSetExpansion
log_targetdist_grid_pntr_	PLMD::ves::LinearBasisSetExpansion	private
mycomm_	PLMD::ves::LinearBasisSetExpansion	private
nargs_	PLMD::ves::LinearBasisSetExpansion	private
nbasisf_	PLMD::ves::LinearBasisSetExpansion	private
ncoeffs_	PLMD::ves::LinearBasisSetExpansion	private
operator=(const LinearBasisSetExpansion &)=delete	PLMD::ves::LinearBasisSetExpansion	private
readInRestartTargetDistribution(const std::string &)	PLMD::ves::LinearBasisSetExpansion
registerKeywords(Keywords &keys)	PLMD::ves::LinearBasisSetExpansion	static
resetStepOfLastBiasGridUpdate()	PLMD::ves::LinearBasisSetExpansion	inline
resetStepOfLastBiasWithoutCutoffGridUpdate()	PLMD::ves::LinearBasisSetExpansion	inline
resetStepOfLastFesGridUpdate()	PLMD::ves::LinearBasisSetExpansion	inline
restartTargetDistribution()	PLMD::ves::LinearBasisSetExpansion
serial_	PLMD::ves::LinearBasisSetExpansion	private
setBiasMaximumToZero()	PLMD::ves::LinearBasisSetExpansion
setBiasMinimumToZero()	PLMD::ves::LinearBasisSetExpansion
setGridBins(const std::vector< unsigned int > &)	PLMD::ves::LinearBasisSetExpansion
setGridBins(const unsigned int)	PLMD::ves::LinearBasisSetExpansion
setParallel()	PLMD::ves::LinearBasisSetExpansion	inline
setSerial()	PLMD::ves::LinearBasisSetExpansion	inline
setStepOfLastBiasGridUpdate(long long int step)	PLMD::ves::LinearBasisSetExpansion	inline
setStepOfLastBiasWithoutCutoffGridUpdate(long long int step)	PLMD::ves::LinearBasisSetExpansion	inline
setStepOfLastFesGridUpdate(long long int step)	PLMD::ves::LinearBasisSetExpansion	inline
setupBiasGrid(const bool usederiv=false)	PLMD::ves::LinearBasisSetExpansion
setupFesGrid()	PLMD::ves::LinearBasisSetExpansion
setupFesProjGrid()	PLMD::ves::LinearBasisSetExpansion
setupGeneralGrid(const std::string &, const bool usederiv=false)	PLMD::ves::LinearBasisSetExpansion	private
setupTargetDistribution(TargetDistribution *)	PLMD::ves::LinearBasisSetExpansion
setupUniformTargetDistribution()	PLMD::ves::LinearBasisSetExpansion
step_of_last_biasgrid_update	PLMD::ves::LinearBasisSetExpansion	private
step_of_last_biaswithoutcutoffgrid_update	PLMD::ves::LinearBasisSetExpansion	private
step_of_last_fesgrid_update	PLMD::ves::LinearBasisSetExpansion	private
targetdist_averages_pntr_	PLMD::ves::LinearBasisSetExpansion	private
targetdist_grid_label_	PLMD::ves::LinearBasisSetExpansion	private
targetdist_grid_pntr_	PLMD::ves::LinearBasisSetExpansion	private
targetdist_pntr_	PLMD::ves::LinearBasisSetExpansion	private
TargetDistAverages() const	PLMD::ves::LinearBasisSetExpansion	inline
updateBiasGrid()	PLMD::ves::LinearBasisSetExpansion
updateBiasWithoutCutoffGrid()	PLMD::ves::LinearBasisSetExpansion
updateFesGrid()	PLMD::ves::LinearBasisSetExpansion
updateTargetDistribution()	PLMD::ves::LinearBasisSetExpansion
vesbias_pntr_	PLMD::ves::LinearBasisSetExpansion	private
writeBiasGridToFile(OFile &, const bool append=false) const	PLMD::ves::LinearBasisSetExpansion
writeBiasWithoutCutoffGridToFile(OFile &, const bool append=false) const	PLMD::ves::LinearBasisSetExpansion
writeFesGridToFile(OFile &, const bool append=false) const	PLMD::ves::LinearBasisSetExpansion
writeFesProjGridToFile(const std::vector< std::string > &, OFile &, const bool append=false) const	PLMD::ves::LinearBasisSetExpansion
writeLogTargetDistGridToFile(OFile &, const bool append=false) const	PLMD::ves::LinearBasisSetExpansion
writeTargetDistGridToFile(OFile &, const bool append=false) const	PLMD::ves::LinearBasisSetExpansion
writeTargetDistProjGridToFile(const std::vector< std::string > &, OFile &, const bool append=false) const	PLMD::ves::LinearBasisSetExpansion
writeTargetDistributionToFile(const std::string &) const	PLMD::ves::LinearBasisSetExpansion
~LinearBasisSetExpansion()	PLMD::ves::LinearBasisSetExpansion