average_p(const double &lambda, Atom_pseudo &pp) | Pseudopot_upf | |
chi | Pseudopot_upf | |
complete_default(Atom_pseudo &pp) | Pseudopot_upf | |
complete_default_atom(Atom_pseudo &pp) | Pseudopot_upf | private |
complete_default_h(Atom_pseudo &pp) | Pseudopot_upf | private |
complete_default_vl(Atom_pseudo &pp) | Pseudopot_upf | private |
coulomb_potential | Pseudopot_upf | |
dx | Pseudopot_upf | |
els_beta | Pseudopot_upf | |
epseu | Pseudopot_upf | |
getnameval(std::ifstream &, int &, std::string *, std::string *) | Pseudopot_upf | private |
init_pseudo_reader(const std::string &fn, std::string &type, Atom_pseudo &pp) | Pseudopot_upf | |
iTB_d | Pseudopot_upf | |
iTB_p | Pseudopot_upf | |
iTB_s | Pseudopot_upf | |
kbeta | Pseudopot_upf | |
lloc | Pseudopot_upf | |
lmax_rho | Pseudopot_upf | |
mesh_changed | Pseudopot_upf | private |
nchi | Pseudopot_upf | |
nd | Pseudopot_upf | |
nqf | Pseudopot_upf | |
print_pseudo_upf(std::ofstream &ofs, Atom_pseudo &pp) | Pseudopot_upf | |
Pseudopot_upf() | Pseudopot_upf | |
q_with_l | Pseudopot_upf | |
qfcoef | Pseudopot_upf | |
qfunc | Pseudopot_upf | |
rcut | Pseudopot_upf | |
rcut_chi | Pseudopot_upf | |
rcutus | Pseudopot_upf | |
rcutus_chi | Pseudopot_upf | |
read_pseudo_addinfo(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
read_pseudo_blps(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
read_pseudo_header(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
read_pseudo_local(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
read_pseudo_mesh(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
read_pseudo_nl(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
read_pseudo_nlcc(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
read_pseudo_pswfc(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
read_pseudo_rhoatom(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
read_pseudo_so(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
read_pseudo_upf(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
read_pseudo_upf201(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
read_pseudo_upf201_header(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
read_pseudo_upf201_mesh(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
read_pseudo_upf201_nonlocal(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
read_pseudo_upf201_pswfc(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
read_pseudo_upf201_so(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
read_pseudo_vwr(std::ifstream &ifs, Atom_pseudo &pp) | Pseudopot_upf | private |
relativistic | Pseudopot_upf | |
rinner | Pseudopot_upf | |
rmax | Pseudopot_upf | |
set_empty_element(Atom_pseudo &pp) | Pseudopot_upf | |
set_pseudo_type(const std::string &fn, std::string &type) | Pseudopot_upf | private |
set_upf_q(Atom_pseudo &pp) | Pseudopot_upf | |
setqfnew(const int &nqf, const int &mesh, const int &l, const int &n, const double *qfcoef, const double *r, double *rho) | Pseudopot_upf | private |
skip_number(std::ifstream &ifs, bool mesh_changed) | Pseudopot_upf | private |
spd_loc | Pseudopot_upf | |
trim(std::string &in_str) | Pseudopot_upf | private |
trimend(std::string &in_str) | Pseudopot_upf | private |
xmin | Pseudopot_upf | |
zmesh | Pseudopot_upf | |
~Pseudopot_upf() | Pseudopot_upf | |