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 | |
nucleardist | BasisSet | private |
nuclei | BasisSet | private |
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 | BasisSet | private |
same_shells(const BasisSet &rhs) const | BasisSet | private |
set_lm(size_t ind, bool lm) | BasisSet | |
set_nuclear_coords(const arma::mat &coords) | BasisSet | |
shell_ranges | BasisSet | private |
shellpairs | BasisSet | private |
shells | BasisSet | private |
sort() | BasisSet | |
sph_to_cart_trans() const | BasisSet | |
update_nuclear_shell_list() | BasisSet | |
uselm | BasisSet | private |
Ztot() const | BasisSet | |
~BasisSet() | BasisSet |