This is the complete list of members for DFTGrid, including all inherited members.
basp | DFTGrid | private |
compute_atomic_Nel(const arma::mat &P) | DFTGrid | |
compute_atomic_Nel(const Hirshfeld &hirsh, const arma::mat &P) | DFTGrid | |
compute_Nel(const arma::mat &P) | DFTGrid | |
compute_Nel(const arma::mat &Pa, const arma::mat &Pb) | DFTGrid | |
construct(int nrad, int lmax, int x_func, int c_func, bool strict) | DFTGrid | |
construct(int nrad, int lmax, bool gga, bool mgga, bool strict, bool nl) | DFTGrid | |
construct(const arma::mat &P, double ftol, int x_func, int c_func) | DFTGrid | |
construct(const arma::mat &Pa, const arma::mat &Pb, double ftol, int x_func, int c_func) | DFTGrid | |
construct(const arma::cx_mat &C, double ftol, int x_func, int c_func) | DFTGrid | |
construct_becke(double stol) | DFTGrid | |
construct_hirshfeld(const Hirshfeld &hirsh, double stol) | DFTGrid | |
DFTGrid() | DFTGrid | |
DFTGrid(const BasisSet *bas, bool verbose=true, bool lobatto=false) | DFTGrid | |
eval_dens_list(const arma::mat &P) | DFTGrid | |
eval_force(int x_func, int c_func, const arma::mat &P) | DFTGrid | |
eval_force(int x_func, int c_func, const arma::mat &Pa, const arma::mat &Pb) | DFTGrid | |
eval_Fxc(int x_func, int c_func, const arma::mat &P, arma::mat &H, double &Exc, double &Nel) | DFTGrid | |
eval_Fxc(int x_func, int c_func, const arma::mat &Pa, const arma::mat &Pb, arma::mat &Ha, arma::mat &Hb, double &Exc, double &Nel) | DFTGrid | |
eval_Fxc(int x_func, int c_func, const arma::cx_mat &C, std::vector< arma::mat > &H, std::vector< double > &Exc, std::vector< double > &Nel, bool fock) | DFTGrid | |
eval_hirshfeld_overlap(const Hirshfeld &hirsh, size_t inuc) | DFTGrid | |
eval_hirshfeld_overlaps(const Hirshfeld &hirsh) | DFTGrid | |
eval_overlap() | DFTGrid | |
eval_overlap(size_t inuc) | DFTGrid | |
eval_overlap(const arma::cx_mat &Cocc, size_t io, double k, double thr=1e-10) | DFTGrid | |
eval_overlap(const arma::cx_mat &Cocc, const arma::vec &Esi, double k, double thr=1e-10) | DFTGrid | |
eval_overlaps() | DFTGrid | |
eval_tau_overlap(const arma::cx_mat &Cocc, double k, double thr=1e-10) | DFTGrid | |
eval_tau_overlap_deriv(const arma::cx_mat &Cocc, const arma::vec &Esi, double k, double thr=1e-10) | DFTGrid | |
eval_VV10(DFTGrid &nlgrid, double b, double C, const arma::mat &P, arma::mat &H, double &Exc, bool fock=true) | DFTGrid | |
eval_VV10_force(DFTGrid &nlgrid, double b, double C, const arma::mat &P) | DFTGrid | |
get_Nfuncs() const | DFTGrid | |
get_Npoints() const | DFTGrid | |
grids | DFTGrid | private |
print_density(const arma::mat &P, std::string densname="density.dat") | DFTGrid | |
print_grid(std::string met="XC") const | DFTGrid | |
print_potential(int func_id, const arma::mat &Pa, const arma::mat &Pb, std::string potname="potential.dat") | DFTGrid | |
prune_shells() | DFTGrid | private |
set_verbose(bool ver) | DFTGrid | |
verbose | DFTGrid | private |
wrk | DFTGrid | private |
~DFTGrid() | DFTGrid |