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BasisSet Member List

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

add_nucleus(const nucleus_t &nuc)BasisSet
add_shell(size_t nucind, const GaussianShell &sh, bool sort=true)BasisSet
add_shell(size_t nucind, int am, bool uselm, const std::vector< contr_t > &C, bool sort=true)BasisSet
add_shells(size_t nucind, ElementBasisSet el, bool sort=true)BasisSet
BasisSet()BasisSet
BasisSet(size_t Nat, const Settings &set)BasisSet
cart_to_sph_trans() const BasisSet
check_numbering()BasisSet
compute_nuclear_distances()BasisSet
compute_shell_ranges(double eps=1e-10)BasisSet
convert_contraction(size_t ish)BasisSet
convert_contractions()BasisSet
coulomb_normalize()BasisSet
coulomb_overlap() const BasisSet
coulomb_overlap(const BasisSet &rhs) const BasisSet
decontract(arma::mat &m) const BasisSet
density_fitting(double fsam=1.5, int lmaxinc=1) const BasisSet
Enuc() const BasisSet
eri_screening(double omega=0.0, double alpha=1.0, double beta=0.0) const BasisSet
eval_func(double x, double y, double z) const BasisSet
eval_func(size_t ish, double x, double y, double z) const BasisSet
eval_grad(double x, double y, double z) const BasisSet
eval_grad(size_t ish, double x, double y, double z) const BasisSet
eval_hess(double x, double y, double z) const BasisSet
eval_hess(size_t ish, double x, double y, double z) const BasisSet
eval_lapl(size_t ish, double x, double y, double z) const BasisSet
eval_laplgrad(size_t ish, double x, double y, double z) const BasisSet
exchange_fitting() const BasisSet
fill_sph_transmat()BasisSet
finalize(bool convert=false, bool normalize=true)BasisSet
find_identical_shells() const BasisSet
find_shell_ind(size_t find) const BasisSet
form_unique_shellpairs()BasisSet
get_am(size_t shind) const BasisSet
get_cart(size_t ind) const BasisSet
get_contr(size_t ind) const BasisSet
get_contr_normalized(size_t ind) const BasisSet
get_eripairs(arma::mat &screen, double thr, double omega=0.0, double alpha=1.0, double beta=0.0, bool verbose=false) const BasisSet
get_first_ind(size_t shind) const BasisSet
get_funcs(size_t inuc) const BasisSet
get_last_ind() const BasisSet
get_last_ind(size_t shind) const BasisSet
get_max_am() const BasisSet
get_max_Ncontr() const BasisSet
get_Nbf() const BasisSet
get_Nbf(size_t ind) const BasisSet
get_Ncart() const BasisSet
get_Ncart(size_t ind) const BasisSet
get_Nlm() const BasisSet
get_Nnuc() const BasisSet
get_Nshells() const BasisSet
get_nuclear_coords() const BasisSet
get_nuclear_coords(size_t inuc) const BasisSet
get_nuclear_distances(size_t inuc) const BasisSet
get_nuclei() const BasisSet
get_nucleus(size_t inuc) const BasisSet
get_shell(size_t shind) const BasisSet
get_shell_center(size_t shind) const BasisSet
get_shell_center_ind(size_t shind) const BasisSet
get_shell_inds(size_t inuc) const BasisSet
get_shell_ranges() const BasisSet
get_shell_ranges(double eps) const BasisSet
get_shells() const BasisSet
get_symbol(size_t inuc) const BasisSet
get_symbol_hr(size_t inuc) const BasisSet
get_trans(size_t ind) const BasisSet
get_unique_shellpairs() const BasisSet
get_Z(size_t inuc) const BasisSet
integral() const BasisSet
is_lm_default() const BasisSet
kinetic() const BasisSet
kinetic_pulay(const arma::mat &P) const BasisSet
lm_in_use(size_t ind) const BasisSet
moment(int mom, double x=0.0, double y=0.0, double z=0.0) const BasisSet
normalize(bool coeffs=true)BasisSet
nuclear() const BasisSet
nuclear_der(const arma::mat &P) const BasisSet
nuclear_distance(size_t i, size_t j) const BasisSet
nuclear_distances() const BasisSet
nuclear_force() const BasisSet
nuclear_pulay(const arma::mat &P) const BasisSet
nucleardistBasisSetprivate
nucleiBasisSetprivate
operator==(const BasisSet &rhs) const BasisSet
overlap() const BasisSet
overlap(const BasisSet &rhs) const BasisSet
overlap_der(const arma::mat &W) const BasisSet
potential(coords_t r) const BasisSet
print(bool verbose=false) const BasisSet
projectMOs(const BasisSet &old, const arma::colvec &oldE, const arma::mat &oldMOs, arma::colvec &E, arma::mat &MOs, size_t nocc) const BasisSet
projectOMOs(const BasisSet &old, const arma::cx_mat &oldOMOs, arma::cx_mat &OMOs, size_t nocc) const BasisSet
same_geometry(const BasisSet &rhs) const BasisSetprivate
same_shells(const BasisSet &rhs) const BasisSetprivate
set_lm(size_t ind, bool lm)BasisSet
set_nuclear_coords(const arma::mat &coords)BasisSet
shell_rangesBasisSetprivate
shellpairsBasisSetprivate
shellsBasisSetprivate
sort()BasisSet
sph_to_cart_trans() const BasisSet
update_nuclear_shell_list()BasisSet
uselmBasisSetprivate
Ztot() const BasisSet
~BasisSet()BasisSet