1 // 2 // BAGEL - Brilliantly Advanced General Electronic Structure Library 3 // Filename: fci.h 4 // Copyright (C) 2011 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 // Desc :: The implementation closely follows Knowles and Handy 1984 CPL. 26 // It is amazing how easy it is to implement FCI !! 27 // 28 29 #ifndef __BAGEL_FCI_KNOWLESHANDY_H 30 #define __BAGEL_FCI_KNOWLESHANDY_H 31 32 #include <src/ci/fci/fci.h> 33 34 namespace bagel { 35 36 class KnowlesHandy : public FCI { 37 38 protected: 39 // denominator 40 void const_denom() override; 41 42 // virtual application of Hamiltonian 43 std::shared_ptr<Dvec> form_sigma(std::shared_ptr<const Dvec> c, std::shared_ptr<const MOFile> jop, const std::vector<int>& conv) const override; 44 45 // run-time functions 46 void sigma_1(std::shared_ptr<const Civec> cc, std::shared_ptr<Civec> sigma, std::shared_ptr<const MOFile> jop) const; 47 void sigma_3(std::shared_ptr<const Civec> cc, std::shared_ptr<Civec> sigma, std::shared_ptr<const MOFile> jop) const; 48 void sigma_2b (std::shared_ptr<Dvec> d, std::shared_ptr<Dvec> e, std::shared_ptr<const MOFile> jop) const; 49 void sigma_2c1(std::shared_ptr<Civec> sigma, std::shared_ptr<const Dvec> e) const; 50 void sigma_2c2(std::shared_ptr<Civec> sigma, std::shared_ptr<const Dvec> e) const; 51 52 private: 53 friend class boost::serialization::access; 54 template<class Archive> serialize(Archive & ar,const unsigned int version)55 void serialize(Archive& ar, const unsigned int version) { 56 boost::serialization::split_member(ar, *this, version); 57 } 58 template<class Archive> save(Archive & ar,const unsigned int)59 void save(Archive& ar, const unsigned int) const { 60 ar << boost::serialization::base_object<FCI>(*this); 61 std::shared_ptr<const Matrix> coeff = jop_->coeff(); 62 ar << coeff; 63 } 64 template<class Archive> load(Archive & ar,const unsigned int)65 void load(Archive& ar, const unsigned int) { 66 ar >> boost::serialization::base_object<FCI>(*this); 67 std::shared_ptr<const Matrix> coeff; 68 ar >> coeff; 69 update(coeff); 70 } 71 72 public: KnowlesHandy()73 KnowlesHandy() { } 74 75 KnowlesHandy(std::shared_ptr<const PTree> a, std::shared_ptr<const Geometry> g, std::shared_ptr<const Reference> b, 76 const int ncore = -1, const int nocc = -1, const int nstate = -1, const bool store = false); 77 78 KnowlesHandy(std::shared_ptr<const CIWfn> ci, std::shared_ptr<const Reference> r); 79 80 void update(std::shared_ptr<const Matrix>) override; 81 }; 82 83 } 84 85 #include <src/util/archive.h> 86 BOOST_CLASS_EXPORT_KEY(bagel::KnowlesHandy) 87 88 #endif 89 90