1 /* 2 * This source code is part of 3 * 4 * E R K A L E 5 * - 6 * DFT from Hel 7 * 8 * Written by Susi Lehtola, 2018 9 * Copyright (c) 2018, Susi Lehtola 10 * 11 * This program is free software; you can redistribute it and/or 12 * modify it under the terms of the GNU General Public License 13 * as published by the Free Software Foundation; either version 2 14 * of the License, or (at your option) any later version. 15 */ 16 17 #ifndef SAP_POT_H 18 #define SAP_POT_H 19 20 #include "global.h" 21 #include <armadillo> 22 #include <vector> 23 24 class SAP { 25 /// Atomic data 26 std::vector<arma::mat> atoms; 27 public: 28 /// Constructor 29 SAP(); 30 /// Destructor 31 ~SAP(); 32 33 /// Get potential 34 double get(int Z, double r) const; 35 }; 36 37 #endif 38 39