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CasidaShell Member List

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

AngularGrid(bool lobatto=false)AngularGrid
baspAngularGridprotected
becke_weights(double a=0.7)AngularGrid
bfAngularGridprotected
bf_hessAngularGridprotected
bf_i0AngularGridprotected
bf_indAngularGridprotected
bf_laplAngularGridprotected
bf_lxAngularGridprotected
bf_lyAngularGridprotected
bf_lzAngularGridprotected
bf_NAngularGridprotected
bf_potindAngularGridprotected
bf_xAngularGridprotected
bf_yAngularGridprotected
bf_zAngularGridprotected
CasidaShell(bool lobatto=false)CasidaShell
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_orbs(const std::vector< arma::mat > &C)CasidaShell
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_ggaAngularGridprotected
do_gradAngularGridprotected
do_hessAngularGridprotected
do_laplAngularGridprotected
do_lgradAngularGridprotected
do_mggaAngularGridprotected
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_fxc(int x_func, int c_func)CasidaShell
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
excAngularGridprotected
fcCasidaShellprivate
form_grid()AngularGrid
form_hirshfeld_grid(const Hirshfeld &hirsh)AngularGrid
free() (defined in CasidaShell)CasidaShell
fxCasidaShellprivate
get_data(size_t idx) const AngularGridprotected
get_dens(size_t idx) const AngularGridprotected
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 AngularGridprotected
get_weights()AngularGridprotected
grhoAngularGridprotected
gridAngularGridprotected
hirshfeld_weights(const Hirshfeld &hirsh)AngularGrid
infoAngularGridprotected
init_VV10(double b, double C, bool pot)AngularGrid
init_xc()AngularGrid
Kxc(const std::vector< std::vector< states_pair_t > > &pairs, arma::mat &K) const CasidaShell
laplAngularGridprotected
lebedev_shell()AngularGridprotected
lobatto_shell()AngularGridprotected
orbsCasidaShellprivate
PavAngularGridprotected
Pav_x (defined in AngularGrid)AngularGridprotected
Pav_y (defined in AngularGrid)AngularGridprotected
Pav_z (defined in AngularGrid)AngularGridprotected
Pbv (defined in AngularGrid)AngularGridprotected
Pbv_x (defined in AngularGrid)AngularGridprotected
Pbv_y (defined in AngularGrid)AngularGridprotected
Pbv_z (defined in AngularGrid)AngularGridprotected
polarizedAngularGridprotected
pot_bf_indAngularGridprotected
pot_shellsAngularGridprotected
print_density(FILE *f) const AngularGrid
print_grid() const AngularGrid
print_potential(int func_id, FILE *f) const AngularGrid
prune_points()AngularGrid
PvAngularGridprotected
Pv_x (defined in AngularGrid)AngularGridprotected
Pv_y (defined in AngularGrid)AngularGridprotected
Pv_z (defined in AngularGrid)AngularGridprotected
rhoAngularGridprotected
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
shellsAngularGridprotected
sigmaAngularGridprotected
tauAngularGridprotected
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()AngularGridprotected
use_lobattoAngularGridprotected
vlaplAngularGridprotected
vsigmaAngularGridprotected
vtauAngularGridprotected
VV10_arrAngularGridprotected
VV10_thrAngularGridprotected
vxcAngularGridprotected
wAngularGridprotected
~AngularGrid()AngularGrid
~CasidaShell()CasidaShell