| 141 | } |
| 142 | |
| 143 | vector<string> SymFncBaseExpAng::parameterInfo() const |
| 144 | { |
| 145 | vector<string> v = SymFncBaseCutoff::parameterInfo(); |
| 146 | string s; |
| 147 | size_t w = sfinfoWidth; |
| 148 | |
| 149 | s = "e1"; |
| 150 | v.push_back(strpr((pad(s, w) + "%s" ).c_str(), elementMap[e1].c_str())); |
| 151 | s = "e2"; |
| 152 | v.push_back(strpr((pad(s, w) + "%s" ).c_str(), elementMap[e2].c_str())); |
| 153 | s = "eta"; |
| 154 | v.push_back(strpr((pad(s, w) + "%14.8E").c_str(), |
| 155 | eta * convLength * convLength)); |
| 156 | s = "lambda"; |
| 157 | v.push_back(strpr((pad(s, w) + "%14.8E").c_str(), lambda)); |
| 158 | s = "zeta"; |
| 159 | v.push_back(strpr((pad(s, w) + "%14.8E").c_str(), zeta)); |
| 160 | s = "rs"; |
| 161 | v.push_back(strpr((pad(s, w) + "%14.8E").c_str(), rs / convLength)); |
| 162 | |
| 163 | return v; |
| 164 | } |
| 165 | |
| 166 | double SymFncBaseExpAng::calculateRadialPart(double distance) const |
| 167 | { |