atom_core | madness::CorePotentialManager | private |
core_derivative(unsigned int atn, unsigned int core, int m, int axis, double xi, double rsq, double x, double y, double z) const | madness::CorePotentialManager | inline |
core_eval(unsigned int atn, unsigned int core, int m, double rsq, double x, double y, double z) const | madness::CorePotentialManager | inline |
core_type | madness::CorePotentialManager | private |
CorePotentialManager() | madness::CorePotentialManager | inline |
CorePotentialManager(std::string filename, double eprec) | madness::CorePotentialManager | inline |
fc | madness::CorePotentialManager | privatestatic |
get_atom_core(unsigned int atn) const | madness::CorePotentialManager | inline |
get_core_bc(unsigned int atn, unsigned int core) const | madness::CorePotentialManager | inline |
get_core_l(unsigned int atn, unsigned int core) const | madness::CorePotentialManager | inline |
get_potential(unsigned int atn) const | madness::CorePotentialManager | inline |
guess_file() const | madness::CorePotentialManager | inline |
guess_filename | madness::CorePotentialManager | private |
is_defined(const unsigned int atn) const | madness::CorePotentialManager | inline |
n_core_orb(const unsigned int atn) const | madness::CorePotentialManager | inline |
n_core_orb_base(const unsigned int atn) const | madness::CorePotentialManager | inline |
potential(unsigned int atn, double r) const | madness::CorePotentialManager | inline |
potential_derivative(unsigned int atn, double xi, double r) const | madness::CorePotentialManager | inline |
read_file(std::string filename, std::set< unsigned int > atomset, double eprec) | madness::CorePotentialManager | |
serialize(Archive &ar) | madness::CorePotentialManager | inline |
set_eprec(double value) | madness::CorePotentialManager | |
set_rcut(double value) | madness::CorePotentialManager | |