1 // 2 // BAGEL - Brilliantly Advanced General Electronic Structure Library 3 // Filename: ras/denomtask.h 4 // Copyright (C) 2014 Toru Shiozaki 5 // 6 // Author: Shane Parker <shane.parker@u.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 BAGEL_RAS_DENOMTASK_H 26 #define BAGEL_RAS_DENOMTASK_H 27 28 namespace bagel { namespace RAS { 29 30 /** Header for task to compute denominator for a RAS block. Compute function implemented in <src/ci/ras/rasci_denom.cc>a */ 31 struct DenomTask { 32 double* const data_; 33 const std::bitset<nbit__> abit_; 34 std::shared_ptr<const RASString> stringb_; 35 const double* const jop_; 36 const double* const kop_; 37 const double* const h_; 38 DenomTaskDenomTask39 DenomTask(double* o, std::bitset<nbit__> ia, std::shared_ptr<const RASString> sb, double* j, double* k, double* h) : 40 data_(o), abit_(ia), stringb_(sb), jop_(j), kop_(k), h_(h) {} 41 42 void compute(); 43 }; 44 45 } } 46 47 #endif 48