ERKALE
ERKALE - DFT from Hel
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EnergyOptimizer Member List

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

calcE(const std::vector< BasisSetLibrary > &baslib)=0EnergyOptimizerpure virtual
calcG(const arma::vec &x, bool check=true)EnergyOptimizerprotected
calcG(const arma::vec &x, arma::sword am, bool check=true)EnergyOptimizerprotected
calcH(const arma::vec &x, bool check=true)EnergyOptimizerprotected
calcH(const arma::vec &x, arma::sword am, bool check=true)EnergyOptimizerprotected
elEnergyOptimizerprotected
EnergyOptimizer(const std::string &el, bool verbose=true)EnergyOptimizer
fd_hEnergyOptimizerprotected
form_basis(const arma::vec &x) const EnergyOptimizervirtual
form_basis(const std::vector< arma::vec > &exps) const EnergyOptimizervirtual
get_el() const EnergyOptimizer
get_exps(const arma::vec &x) const EnergyOptimizer
idx_vec() const EnergyOptimizer
idx_vec(arma::sword am) const EnergyOptimizer
initEnergyOptimizerprotected
ls_hEnergyOptimizerprotected
nfEnergyOptimizerprotected
nparEnergyOptimizerprotected
ntrEnergyOptimizerprotected
optimize(arma::vec &x, size_t maxiter, double nrthr, double gthr)EnergyOptimizer
optimize_full(arma::vec &x, size_t maxiter, double nrthr, double gthr)EnergyOptimizer
optshEnergyOptimizerprotected
pad_vec(const arma::vec &sd) const EnergyOptimizerprotected
pad_vec(const arma::vec &sd, arma::sword am) const EnergyOptimizerprotected
print_info(const arma::vec &x, const std::string &msg) const EnergyOptimizer
scan(arma::vec &x, double xmin, double xmax, double dx)EnergyOptimizer
set_params(const arma::ivec &am, const arma::uvec &nf, const arma::uvec &npar, const arma::uvec &optsh)EnergyOptimizer
sh_vec() const EnergyOptimizer
shamEnergyOptimizerprotected
toggle_init(bool init)EnergyOptimizer
verboseEnergyOptimizerprotected
~EnergyOptimizer()EnergyOptimizervirtual