This is the complete list of members for CompletenessOptimizer< ValueType >, including all inherited members.
atom_am() const =0 | CompletenessOptimizer< 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)=0 | CompletenessOptimizer< 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)=0 | CompletenessOptimizer< 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_full | CompletenessOptimizer< ValueType > | private |
n_tau | CompletenessOptimizer< ValueType > | private |
optimize_completeness(int am, double min, double max, int Nf, double &mog) | CompletenessOptimizer< ValueType > | inline |
politer | CompletenessOptimizer< ValueType > | private |
print_value(const ValueType &value, std::string msg)=0 | CompletenessOptimizer< 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)=0 | CompletenessOptimizer< ValueType > | pure virtual |
update_reference(const std::vector< coprof_t > &cpl) | CompletenessOptimizer< ValueType > | inlineprivatevirtual |
~CompletenessOptimizer() | CompletenessOptimizer< ValueType > | inlinevirtual |