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DFTGrid Member List

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

baspDFTGridprivate
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
gridsDFTGridprivate
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()DFTGridprivate
set_verbose(bool ver)DFTGrid
verboseDFTGridprivate
wrkDFTGridprivate
~DFTGrid()DFTGrid