1 //
2 // BAGEL - Brilliantly Advanced General Electronic Structure Library
3 // Filename: gamma_tree.cc
4 // Copyright (C) 2013 Toru Shiozaki
5 //
6 // Author: Shane Parker <shane.parker@u.northwestern.edu>
7 // Maintainer: Toru Shiozaki
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 #include <src/asd/gamma_tree.h>
26
27 using namespace std;
28 using namespace bagel;
29
30 template<typename VecType>
insert(shared_ptr<const VecType> bra,const size_t bra_tag,const std::list<GammaSQ> & gsq)31 void GammaBranch<VecType>::insert(shared_ptr<const VecType> bra, const size_t bra_tag, const std::list<GammaSQ>& gsq) {
32 if (gsq.empty()) {
33 bras_.emplace(bra_tag, bra);
34 } else {
35 auto first = gsq.back();
36 auto rest = gsq; rest.pop_back();
37 shared_ptr<GammaBranch<VecType>> target = branches_[static_cast<int>(first)];
38
39 target->activate();
40 target->insert(bra, bra_tag, rest);
41 }
42 }
43
44
45 template<typename VecType>
search(const size_t tag,const std::list<GammaSQ> & gsq) const46 shared_ptr<const Matrix> GammaBranch<VecType>::search(const size_t tag, const std::list<GammaSQ>& gsq) const {
47 if (gsq.empty()) {
48 assert(gammas_.find(tag)!=gammas_.end()); return gammas_.find(tag)->second;
49 } else {
50 auto first = gsq.back();
51 auto rest = gsq; rest.pop_back();
52 return branch(first)->search(tag, rest);
53 }
54 }
55
56
57 template<typename VecType>
search(const size_t tag,const std::list<GammaSQ> & gsq)58 shared_ptr<Matrix> GammaBranch<VecType>::search(const size_t tag, const std::list<GammaSQ>& gsq) {
59 if (gsq.empty()) {
60 assert(gammas_.find(tag)!=gammas_.end()); return gammas_.find(tag)->second;
61 } else {
62 auto first = gsq.back();
63 auto rest = gsq; rest.pop_back();
64 return branch(first)->search(tag, rest);
65 }
66 }
67
68
69 template<typename VecType>
exist(const size_t tag,const std::list<GammaSQ> & gsq) const70 bool GammaBranch<VecType>::exist(const size_t tag, const std::list<GammaSQ>& gsq) const {
71 if (gsq.empty())
72 return gammas_.find(tag) != gammas_.end();
73 else {
74 auto first = gsq.back();
75 auto rest = gsq; rest.pop_back();
76 return branch(first) ? branch(first)->exist(tag, rest) : false;
77 }
78 }
79
80
81 template<typename VecType>
if_contributes(std::set<int> needed)82 bool GammaBranch<VecType>::if_contributes(std::set<int> needed) {
83 bool contributes = false;
84 for (const int& b : needed) {
85 if (branch(b)) contributes |= branch(b)->active();
86 }
87 if (!contributes) {
88 for (int i = 0; i < 4; ++i) {
89 if (branch(i)) {
90 if (branch(i)->active()) contributes |= branch(i)->if_contributes(needed);
91 }
92 }
93 }
94 return contributes;
95 }
96
97
98 template<typename VecType>
is_distterminal()99 bool GammaBranch<VecType>::is_distterminal() {
100 return false;
101 #if 0
102 bool not_terminal = false;
103 if (branch(GammaSQ::CreateAlpha))
104 not_terminal |= branch(GammaSQ::CreateAlpha)->active();
105 if (branch(GammaSQ::AnnihilateAlpha))
106 not_terminal |= branch(GammaSQ::AnnihilateAlpha)->active();
107 if (!not_terminal) {
108 if (branch(GammaSQ::CreateBeta) && branch(GammaSQ::CreateBeta)->active())
109 not_terminal |= branch(GammaSQ::CreateBeta)->is_distterminal();
110 if (branch(GammaSQ::AnnihilateBeta) && branch(GammaSQ::AnnihilateBeta)->active())
111 not_terminal |= branch(GammaSQ::AnnihilateBeta)->is_distterminal();
112 }
113 return !not_terminal;
114 #endif
115 }
116
117 template<typename VecType>
GammaTree(shared_ptr<const VecType> ket)118 GammaTree<VecType>::GammaTree(shared_ptr<const VecType> ket) : ket_(ket) {
119 base_ = make_shared<GammaBranch<VecType>>();
120 constexpr int nops = 4;
121
122 for (int i = 0; i < nops; ++i) {
123 base_->branch(i) = make_shared<GammaBranch<VecType>>();
124 for (int j = 0; j < nops; ++j) {
125 base_->branch(i)->branch(j) = make_shared<GammaBranch<VecType>>();
126 for (int k = 0; k < nops; ++k)
127 base_->branch(i)->branch(j)->branch(k) = make_shared<GammaBranch<VecType>>();
128 }
129 }
130 }
131
132
133 template class bagel::GammaBranch<CASDvec>;
134 template class bagel::GammaBranch<RASDvec>;
135 template class bagel::GammaTree<CASDvec>;
136 template class bagel::GammaTree<RASDvec>;
137