1 // 2 // BAGEL - Brilliantly Advanced General Electronic Structure Library 3 // Filename: coulombbatch_energy.h 4 // Copyright (C) 2009 Toru Shiozaki 5 // 6 // Author: Toru Shiozaki <shiozaki@northwestern.edu> 7 // Maintainer: Shiozaki group 8 // 9 // This file is part of the BAGEL package. 10 // 11 // This program is free software: you can redistribute it and/or modify 12 // it under the terms of the GNU General Public License as published by 13 // the Free Software Foundation, either version 3 of the License, or 14 // (at your option) any later version. 15 // 16 // This program is distributed in the hope that it will be useful, 17 // but WITHOUT ANY WARRANTY; without even the implied warranty of 18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 19 // GNU General Public License for more details. 20 // 21 // You should have received a copy of the GNU General Public License 22 // along with this program. If not, see <http://www.gnu.org/licenses/>. 23 // 24 25 #ifndef __SRC_INTEGRAL_RYS_COULOMBBATCH_ENERGY_H 26 #define __SRC_INTEGRAL_RYS_COULOMBBATCH_ENERGY_H 27 28 #include <src/integral/rys/coulombbatch_base.h> 29 30 namespace bagel { 31 32 class CoulombBatch_energy : public CoulombBatch_Base<double> { 33 34 protected: 35 36 void root_weight(const int ps) override; scale_root(const double root,const double p,const double zeta)37 virtual double scale_root(const double root, const double p, const double zeta) { return root; } scale_weight(const double weight)38 virtual double scale_weight(const double weight) { return weight; } 39 std::vector<int> indexecp_; 40 int max_rterms_; 41 42 public: 43 44 CoulombBatch_energy(const std::array<std::shared_ptr<const Shell>,2>& _info, std::shared_ptr<const Molecule> mol, std::shared_ptr<StackMem> stack = nullptr) 45 : CoulombBatch_Base<double>(_info, mol, 0, 0, stack) { 46 } 47 ~CoulombBatch_energy()48 ~CoulombBatch_energy() {} 49 50 void compute() override; 51 Nblocks()52 constexpr static int Nblocks() { return 1; } 53 54 }; 55 56 } 57 58 #endif 59