This is the complete list of members for AngularGrid, including all inherited members.
AngularGrid(bool lobatto=false) | AngularGrid | |
basp | AngularGrid | protected |
becke_weights(double a=0.7) | AngularGrid | |
bf | AngularGrid | protected |
bf_hess | AngularGrid | protected |
bf_i0 | AngularGrid | protected |
bf_ind | AngularGrid | protected |
bf_lapl | AngularGrid | protected |
bf_lx | AngularGrid | protected |
bf_ly | AngularGrid | protected |
bf_lz | AngularGrid | protected |
bf_N | AngularGrid | protected |
bf_potind | AngularGrid | protected |
bf_x | AngularGrid | protected |
bf_y | AngularGrid | protected |
bf_z | AngularGrid | protected |
check_grad_lapl(int x_func, int c_func) | AngularGrid | |
collect_VV10(arma::mat &data, std::vector< size_t > &idx, double b, double C, bool nl) const | AngularGrid | |
compute_bf() | AngularGrid | |
compute_Nel() const | AngularGrid | |
compute_VV10(const std::vector< arma::mat > &nldata, double b, double C) | AngularGrid | |
compute_VV10_F(const std::vector< arma::mat > &nldata, const std::vector< angshell_t > &nlgrids, double b, double C) | AngularGrid | |
compute_xc(int func_id, bool pot) | AngularGrid | |
construct() | AngularGrid | |
construct(const arma::mat &P, double ftol, int x_func, int c_func) | AngularGrid | |
construct(const arma::mat &Pa, const arma::mat &Pb, double ftol, int x_func, int c_func) | AngularGrid | |
construct(const arma::cx_vec &C, double ftol, int x_func, int c_func) | AngularGrid | |
construct_becke(double otol) | AngularGrid | |
construct_hirshfeld(const Hirshfeld &Hirsh, double otol) | AngularGrid | |
do_gga | AngularGrid | protected |
do_grad | AngularGrid | protected |
do_hess | AngularGrid | protected |
do_lapl | AngularGrid | protected |
do_lgrad | AngularGrid | protected |
do_mgga | AngularGrid | protected |
eval_diag_Fxc(arma::vec &H) const | AngularGrid | |
eval_diag_Fxc(arma::vec &Ha, arma::vec &Hb) const | AngularGrid | |
eval_diag_Fxc_SIC(arma::vec &H) const | AngularGrid | |
eval_diag_overlap(arma::vec &S) const | AngularGrid | |
eval_Exc() const | AngularGrid | |
eval_force_r() const | AngularGrid | |
eval_force_u() const | AngularGrid | |
eval_Fxc(arma::mat &H) const | AngularGrid | |
eval_Fxc(arma::mat &Ha, arma::mat &Hb, bool beta=true) const | AngularGrid | |
eval_overlap(arma::mat &S) const | AngularGrid | |
eval_overlap(const arma::cx_mat &Cocc, size_t io, double k, arma::mat &S, double thr) const | AngularGrid | |
eval_overlap(const arma::cx_mat &Cocc, const arma::vec &Esi, double k, arma::mat &S, double thr) const | AngularGrid | |
eval_tau_overlap(const arma::cx_mat &Cocc, double k, arma::mat &S, double thr) const | AngularGrid | |
eval_tau_overlap_deriv(const arma::cx_mat &Cocc, const arma::vec &Esi, double k, arma::mat &S, double thr) const | AngularGrid | |
exc | AngularGrid | protected |
form_grid() | AngularGrid | |
form_hirshfeld_grid(const Hirshfeld &hirsh) | AngularGrid | |
free() | AngularGrid | |
get_data(size_t idx) const | AngularGrid | protected |
get_dens(size_t idx) const | AngularGrid | protected |
get_density(std::vector< dens_list_t > &list) const | AngularGrid | |
get_grad_lapl(bool &grad, bool &lapl) const | AngularGrid | |
get_grid() const | AngularGrid | |
get_pot(size_t idx) const | AngularGrid | protected |
get_weights() | AngularGrid | protected |
grho | AngularGrid | protected |
grid | AngularGrid | protected |
hirshfeld_weights(const Hirshfeld &hirsh) | AngularGrid | |
info | AngularGrid | protected |
init_VV10(double b, double C, bool pot) | AngularGrid | |
init_xc() | AngularGrid | |
lapl | AngularGrid | protected |
lebedev_shell() | AngularGrid | protected |
lobatto_shell() | AngularGrid | protected |
Pav | AngularGrid | protected |
Pav_x (defined in AngularGrid) | AngularGrid | protected |
Pav_y (defined in AngularGrid) | AngularGrid | protected |
Pav_z (defined in AngularGrid) | AngularGrid | protected |
Pbv (defined in AngularGrid) | AngularGrid | protected |
Pbv_x (defined in AngularGrid) | AngularGrid | protected |
Pbv_y (defined in AngularGrid) | AngularGrid | protected |
Pbv_z (defined in AngularGrid) | AngularGrid | protected |
polarized | AngularGrid | protected |
pot_bf_ind | AngularGrid | protected |
pot_shells | AngularGrid | protected |
print_density(FILE *f) const | AngularGrid | |
print_grid() const | AngularGrid | |
print_potential(int func_id, FILE *f) const | AngularGrid | |
prune_points() | AngularGrid | |
Pv | AngularGrid | protected |
Pv_x (defined in AngularGrid) | AngularGrid | protected |
Pv_y (defined in AngularGrid) | AngularGrid | protected |
Pv_z (defined in AngularGrid) | AngularGrid | protected |
rho | AngularGrid | protected |
screen_density(double thr=1e-10) const | AngularGrid | |
set_basis(const BasisSet &basis) | AngularGrid | |
set_grad_lapl(bool grad, bool lapl) | AngularGrid | |
set_grid(const angshell_t &shell) | AngularGrid | |
set_hess_lgrad(bool hess, bool lgrad) | AngularGrid | |
shells | AngularGrid | protected |
sigma | AngularGrid | protected |
tau | AngularGrid | protected |
update_density(const arma::mat &P) | AngularGrid | |
update_density(const arma::mat &Pa, const arma::mat &Pb) | AngularGrid | |
update_density(const arma::cx_vec &C) | AngularGrid | |
update_shell_list() | AngularGrid | protected |
use_lobatto | AngularGrid | protected |
vlapl | AngularGrid | protected |
vsigma | AngularGrid | protected |
vtau | AngularGrid | protected |
VV10_arr | AngularGrid | protected |
VV10_thr | AngularGrid | protected |
vxc | AngularGrid | protected |
w | AngularGrid | protected |
~AngularGrid() | AngularGrid |