ERKALE
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BasisSetLibrary Member List

This is the complete list of members for BasisSetLibrary, including all inherited members.

add_element(const ElementBasisSet &el)BasisSetLibrary
augment(int naug)BasisSetLibrary
BasisSetLibrary()BasisSetLibrary
cholesky_set(double thr, int maxam, double ovlthr) const BasisSetLibrary
decontract()BasisSetLibrary
density_fitting(int lvalinc, double fsam) const BasisSetLibrary
elementsBasisSetLibraryprivate
get_element(std::string el, size_t number=0) const BasisSetLibrary
get_elements() const BasisSetLibrary
get_max_am() const BasisSetLibrary
get_Nel() const BasisSetLibrary
get_symbol(size_t ind) const BasisSetLibrary
load_basis(const std::string &filename, bool verbose=true)BasisSetLibrary
load_gaussian94(const std::string &filename, bool verbose=true)BasisSetLibrary
merge(double cutoff=0.9, bool verbose=true)BasisSetLibrary
nameBasisSetLibraryprivate
normalize()BasisSetLibrary
orthonormalize()BasisSetLibrary
P_orthogonalize(double cutoff=1e-8, double Cortho=1e-4)BasisSetLibrary
print() const BasisSetLibrary
product_set(int lvalinc, double fsam) const BasisSetLibrary
save_cfour(const std::string &filename, const std::string &basisname, bool newformat=true, bool append=false) const BasisSetLibrary
save_dalton(const std::string &filename, bool append=false) const BasisSetLibrary
save_gaussian94(const std::string &filename, bool append=false) const BasisSetLibrary
save_molpro(const std::string &filename, bool append=false) const BasisSetLibrary
sort()BasisSetLibrary
~BasisSetLibrary()BasisSetLibrary