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CompletenessOptimizer< ValueType > Member List

This is the complete list of members for CompletenessOptimizer< ValueType >, including all inherited members.

atom_am() const =0CompletenessOptimizer< ValueType >pure virtual
check_polarization(std::vector< coprof_t > &cpl, ValueType &curval, int am_max, double minpol, double maxpol, double dpol, bool polinterp, double cotol, int nx, bool forcesub=false)CompletenessOptimizer< ValueType >inline
CompletenessOptimizer()CompletenessOptimizer< ValueType >inline
comply_subset(std::vector< coprof_t > &cpl, ValueType &curval)CompletenessOptimizer< ValueType >inline
compute_energy(const std::vector< coprof_t > &cpl)=0CompletenessOptimizer< ValueType >privatepure virtual
compute_mog(const ValueType &val, const ValueType &ref, double failval)=0 (defined in CompletenessOptimizer< ValueType >)CompletenessOptimizer< ValueType >pure virtual
compute_values(const std::vector< BasisSetLibrary > &baslib)=0CompletenessOptimizer< ValueType >pure virtual
compute_values(const std::vector< std::vector< coprof_t > > &cpl)CompletenessOptimizer< ValueType >inline
contract_basis(const std::vector< coprof_t > &cpl, const ValueType &refval, double tol, double nelcutoff, bool Porth=true, bool restr=true)CompletenessOptimizer< ValueType >inline
extend_profile(std::vector< coprof_t > &cpl, ValueType &curval, double tau, int next=3, int nxadd=1, bool forcesub=false)CompletenessOptimizer< ValueType >inline
find_cbs_limit(std::vector< coprof_t > &cpl, ValueType &curval, double cotol, double minpol, double maxpol, double dpol, bool extend=true, int next=3, bool scan=true, int nscan=5, bool polinterp=true, int nxpol=1, bool doadd=true, int nxext=1, int am_max=max_am, bool cbsinterp=true, double cbsthr=0.0, double delta=0.9, bool allam=true, bool bothsd=true, bool forcesub=false)CompletenessOptimizer< ValueType >inline
form_basis(const std::vector< coprof_t > &cpl, std::vector< size_t > contract, bool Porth=true)CompletenessOptimizer< ValueType >inlineprivatevirtual
form_basis(const std::vector< coprof_t > &cpl)CompletenessOptimizer< ValueType >inlinevirtual
get_nfull() const CompletenessOptimizer< ValueType >inline
get_ntau() const CompletenessOptimizer< ValueType >inline
initial_profile(const std::vector< int > &nshells, int nexp, double cotol=1e-4)CompletenessOptimizer< ValueType >inline
initial_profile(const std::vector< size_t > &nfuncs, double cotol=1e-4)CompletenessOptimizer< ValueType >inline
initial_profile(const std::vector< size_t > &nfuncs, std::vector< double > offsets, double cotol=1e-4)CompletenessOptimizer< ValueType >inline
load_limits(const std::string &fname)CompletenessOptimizer< ValueType >inline
load_limits(const BasisSetLibrary &baslib, double tol, int maxam)CompletenessOptimizer< ValueType >inline
maxwidth_exps_table(int am, double tol, size_t nexp, double &width)CompletenessOptimizer< ValueType >inline
mog_decompose(const std::vector< int > &tram, const arma::vec &mogs, std::vector< arma::uvec > &amidx, std::vector< arma::vec > &ammog) const CompletenessOptimizer< ValueType >inlineprivate
n_fullCompletenessOptimizer< ValueType >private
n_tauCompletenessOptimizer< ValueType >private
optimize_completeness(int am, double min, double max, int Nf, double &mog)CompletenessOptimizer< ValueType >inline
politerCompletenessOptimizer< ValueType >private
print_value(const ValueType &value, std::string msg)=0CompletenessOptimizer< ValueType >pure virtual
reduce_basis(const std::vector< coprof_t > &cbscpl, std::vector< coprof_t > &cpl, int nred=3, bool docontr=true, bool restr=true, double nelcutoff=0.01, double Porth=true, double saveall=false, double tol=0.0, bool allelectron=true, bool forcesub=false) (defined in CompletenessOptimizer< ValueType >)CompletenessOptimizer< ValueType >inline
reduce_profile(std::vector< coprof_t > &cpl, ValueType &curval, const ValueType &refval, double tol=0.0, int nred=3, bool saveall=false, bool allelectron=true, bool forcesub=false)CompletenessOptimizer< ValueType >inline
save_limits(const std::vector< coprof_t > &cpl, const std::string &fname) const CompletenessOptimizer< ValueType >inline
scan_profile(std::vector< coprof_t > &cpl, ValueType &curval, int npoints, double dpol, double tol, bool allam=true, bool bothsd=true, bool forcesub=false)CompletenessOptimizer< ValueType >inline
set_nfull(int n)CompletenessOptimizer< ValueType >inline
set_ntau(int n)CompletenessOptimizer< ValueType >inline
span_width(int am, double tol, double &width, int nx)CompletenessOptimizer< ValueType >inline
tighten_profile(std::vector< coprof_t > &cpl, ValueType &curval, double tau, int nxadd=1, bool forcesub=false)CompletenessOptimizer< ValueType >inline
update_contraction(const std::vector< coprof_t > &cpl, double cutoff)=0CompletenessOptimizer< ValueType >pure virtual
update_reference(const std::vector< coprof_t > &cpl)CompletenessOptimizer< ValueType >inlineprivatevirtual
~CompletenessOptimizer()CompletenessOptimizer< ValueType >inlinevirtual