1 //
2 // BAGEL - Brilliantly Advanced General Electronic Structure Library
3 // Filename: MRCI_residualqq.cc
4 // Copyright (C) 2014 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 #include <bagel_config.h>
26 #ifdef COMPILE_SMITH
27
28
29 #include <src/smith/mrci/MRCI.h>
30 #include <src/smith/mrci/MRCI_tasks3.h>
31
32 using namespace std;
33 using namespace bagel;
34 using namespace bagel::SMITH;
35
make_residualq(const bool reset,const bool diagonal)36 shared_ptr<Queue> MRCI::MRCI::make_residualq(const bool reset, const bool diagonal) {
37 auto out = make_shared<Queue>();
38 auto tensor108 = vector<shared_ptr<Tensor>>{r};
39 auto task108 = make_shared<Task108>(tensor108, reset);
40 out->add_task(task108);
41
42 make_residualq1(out, task108, diagonal);
43 make_residualq2(out, task108, diagonal);
44 make_residualq3(out, task108, diagonal);
45 make_residualq4(out, task108, diagonal);
46 make_residualq5(out, task108, diagonal);
47 make_residualq6(out, task108, diagonal);
48 make_residualq7(out, task108, diagonal);
49 make_residualq8(out, task108, diagonal);
50 make_residualq9(out, task108, diagonal);
51 return out;
52 }
53
54
make_residualq1(shared_ptr<Queue> residualq,shared_ptr<Task> task108,const bool diagonal)55 void MRCI::MRCI::make_residualq1(shared_ptr<Queue> residualq, shared_ptr<Task> task108, const bool diagonal) {
56 array<shared_ptr<const IndexRange>,3> pindex = {{rclosed_, ractive_, rvirt_}};
57
58 vector<IndexRange> I0_index = {closed_, closed_, active_, active_};
59 auto I0 = make_shared<Tensor>(I0_index);
60 auto tensor109 = vector<shared_ptr<Tensor>>{r, I0};
61 auto task109 = make_shared<Task109>(tensor109, pindex);
62 task109->add_dep(task108);
63 residualq->add_task(task109);
64
65 vector<IndexRange> I1_index = {closed_, closed_, active_, active_};
66 auto I1 = make_shared<Tensor>(I1_index);
67 auto tensor110 = vector<shared_ptr<Tensor>>{I0, Gamma0_(), I1};
68 auto task110 = make_shared<Task110>(tensor110, pindex);
69 task109->add_dep(task110);
70 task110->add_dep(task108);
71 residualq->add_task(task110);
72
73 auto tensor111 = vector<shared_ptr<Tensor>>{I1, t2, h1_};
74 auto task111 = make_shared<Task111>(tensor111, pindex);
75 task110->add_dep(task111);
76 task111->add_dep(task108);
77 residualq->add_task(task111);
78
79 vector<IndexRange> I280_index = {virt_, active_, closed_, closed_};
80 auto I280 = make_shared<Tensor>(I280_index);
81 auto tensor112 = vector<shared_ptr<Tensor>>{I1, t2, I280};
82 auto task112 = make_shared<Task112>(tensor112, pindex);
83 task110->add_dep(task112);
84 task112->add_dep(task108);
85 residualq->add_task(task112);
86
87 auto tensor113 = vector<shared_ptr<Tensor>>{I280, v2_};
88 auto task113 = make_shared<Task113>(tensor113, pindex);
89 task112->add_dep(task113);
90 task113->add_dep(task108);
91 residualq->add_task(task113);
92
93 auto tensor114 = vector<shared_ptr<Tensor>>{I1, t2, v2_};
94 auto task114 = make_shared<Task114>(tensor114, pindex);
95 task110->add_dep(task114);
96 task114->add_dep(task108);
97 residualq->add_task(task114);
98
99 vector<IndexRange> I4_index = {closed_, active_, active_, active_};
100 auto I4 = make_shared<Tensor>(I4_index);
101 auto tensor115 = vector<shared_ptr<Tensor>>{I0, h1_, I4};
102 auto task115 = make_shared<Task115>(tensor115, pindex);
103 task109->add_dep(task115);
104 task115->add_dep(task108);
105 residualq->add_task(task115);
106
107 auto tensor116 = vector<shared_ptr<Tensor>>{I4, Gamma1_(), t2};
108 auto task116 = make_shared<Task116>(tensor116, pindex);
109 task115->add_dep(task116);
110 task116->add_dep(task108);
111 residualq->add_task(task116);
112
113 vector<IndexRange> I7_index = {active_, closed_, closed_, active_};
114 auto I7 = make_shared<Tensor>(I7_index);
115 auto tensor117 = vector<shared_ptr<Tensor>>{I0, Gamma2_(), I7};
116 auto task117 = make_shared<Task117>(tensor117, pindex);
117 task109->add_dep(task117);
118 task117->add_dep(task108);
119 residualq->add_task(task117);
120
121 auto tensor118 = vector<shared_ptr<Tensor>>{I7, t2, h1_};
122 auto task118 = make_shared<Task118>(tensor118, pindex);
123 task117->add_dep(task118);
124 task118->add_dep(task108);
125 residualq->add_task(task118);
126
127 auto tensor119 = vector<shared_ptr<Tensor>>{I7, t2, v2_};
128 auto task119 = make_shared<Task119>(tensor119, pindex);
129 task117->add_dep(task119);
130 task119->add_dep(task108);
131 residualq->add_task(task119);
132
133 vector<IndexRange> I249_index = {closed_, active_, active_, closed_, active_, active_};
134 auto I249 = make_shared<Tensor>(I249_index);
135 auto tensor120 = vector<shared_ptr<Tensor>>{I0, Gamma80_(), I249};
136 auto task120 = make_shared<Task120>(tensor120, pindex);
137 task109->add_dep(task120);
138 task120->add_dep(task108);
139 residualq->add_task(task120);
140
141 vector<IndexRange> I250_index = {closed_, closed_, active_, active_};
142 auto I250 = make_shared<Tensor>(I250_index);
143 auto tensor121 = vector<shared_ptr<Tensor>>{I249, t2, I250};
144 auto task121 = make_shared<Task121>(tensor121, pindex);
145 task120->add_dep(task121);
146 task121->add_dep(task108);
147 residualq->add_task(task121);
148
149 auto tensor122 = vector<shared_ptr<Tensor>>{I250, v2_};
150 auto task122 = make_shared<Task122>(tensor122, pindex);
151 task121->add_dep(task122);
152 task122->add_dep(task108);
153 residualq->add_task(task122);
154
155 vector<IndexRange> I252_index = {closed_, active_, active_, closed_, active_, active_};
156 auto I252 = make_shared<Tensor>(I252_index);
157 auto tensor123 = vector<shared_ptr<Tensor>>{I0, Gamma81_(), I252};
158 auto task123 = make_shared<Task123>(tensor123, pindex);
159 task109->add_dep(task123);
160 task123->add_dep(task108);
161 residualq->add_task(task123);
162
163 auto tensor124 = vector<shared_ptr<Tensor>>{I252, t2, v2_};
164 auto task124 = make_shared<Task124>(tensor124, pindex);
165 task123->add_dep(task124);
166 task124->add_dep(task108);
167 residualq->add_task(task124);
168
169 vector<IndexRange> I255_index = {active_, closed_, active_, closed_, active_, active_};
170 auto I255 = make_shared<Tensor>(I255_index);
171 auto tensor125 = vector<shared_ptr<Tensor>>{I0, Gamma82_(), I255};
172 auto task125 = make_shared<Task125>(tensor125, pindex);
173 task109->add_dep(task125);
174 task125->add_dep(task108);
175 residualq->add_task(task125);
176
177 auto tensor126 = vector<shared_ptr<Tensor>>{I255, t2, v2_};
178 auto task126 = make_shared<Task126>(tensor126, pindex);
179 task125->add_dep(task126);
180 task126->add_dep(task108);
181 residualq->add_task(task126);
182
183 vector<IndexRange> I264_index = {closed_, active_, active_, active_, active_, active_};
184 auto I264 = make_shared<Tensor>(I264_index);
185 auto tensor127 = vector<shared_ptr<Tensor>>{I0, t2, I264};
186 auto task127 = make_shared<Task127>(tensor127, pindex);
187 task109->add_dep(task127);
188 task127->add_dep(task108);
189 residualq->add_task(task127);
190
191 auto tensor128 = vector<shared_ptr<Tensor>>{I264, Gamma85_(), v2_};
192 auto task128 = make_shared<Task128>(tensor128, pindex);
193 task127->add_dep(task128);
194 task128->add_dep(task108);
195 residualq->add_task(task128);
196
197 auto tensor129 = vector<shared_ptr<Tensor>>{I264, Gamma86_(), v2_};
198 auto task129 = make_shared<Task129>(tensor129, pindex);
199 task127->add_dep(task129);
200 task129->add_dep(task108);
201 residualq->add_task(task129);
202
203 vector<IndexRange> I270_index = {closed_, active_, active_, active_};
204 auto I270 = make_shared<Tensor>(I270_index);
205 auto tensor130 = vector<shared_ptr<Tensor>>{I0, v2_, I270};
206 auto task130 = make_shared<Task130>(tensor130, pindex);
207 task109->add_dep(task130);
208 task130->add_dep(task108);
209 residualq->add_task(task130);
210
211 auto tensor131 = vector<shared_ptr<Tensor>>{I270, Gamma87_(), t2};
212 auto task131 = make_shared<Task131>(tensor131, pindex);
213 task130->add_dep(task131);
214 task131->add_dep(task108);
215 residualq->add_task(task131);
216
217 vector<IndexRange> I273_index = {virt_, active_, active_, active_};
218 auto I273 = make_shared<Tensor>(I273_index);
219 auto tensor132 = vector<shared_ptr<Tensor>>{I0, t2, I273};
220 auto task132 = make_shared<Task132>(tensor132, pindex);
221 task109->add_dep(task132);
222 task132->add_dep(task108);
223 residualq->add_task(task132);
224
225 auto tensor133 = vector<shared_ptr<Tensor>>{I273, Gamma88_(), v2_};
226 auto task133 = make_shared<Task133>(tensor133, pindex);
227 task132->add_dep(task133);
228 task133->add_dep(task108);
229 residualq->add_task(task133);
230
231 auto tensor134 = vector<shared_ptr<Tensor>>{I273, Gamma89_(), v2_};
232 auto task134 = make_shared<Task134>(tensor134, pindex);
233 task132->add_dep(task134);
234 task134->add_dep(task108);
235 residualq->add_task(task134);
236
237 vector<IndexRange> I291_index = {closed_, active_, active_, active_, closed_, active_};
238 auto I291 = make_shared<Tensor>(I291_index);
239 auto tensor135 = vector<shared_ptr<Tensor>>{I0, Gamma94_(), I291};
240 auto task135 = make_shared<Task135>(tensor135, pindex);
241 task109->add_dep(task135);
242 task135->add_dep(task108);
243 residualq->add_task(task135);
244
245 auto tensor136 = vector<shared_ptr<Tensor>>{I291, t2, v2_};
246 auto task136 = make_shared<Task136>(tensor136, pindex);
247 task135->add_dep(task136);
248 task136->add_dep(task108);
249 residualq->add_task(task136);
250
251 vector<IndexRange> I294_index = {closed_, active_, active_, closed_, active_, active_};
252 auto I294 = make_shared<Tensor>(I294_index);
253 auto tensor137 = vector<shared_ptr<Tensor>>{I0, Gamma87_(), I294};
254 auto task137 = make_shared<Task137>(tensor137, pindex);
255 task109->add_dep(task137);
256 task137->add_dep(task108);
257 residualq->add_task(task137);
258
259 auto tensor138 = vector<shared_ptr<Tensor>>{I294, t2, v2_};
260 auto task138 = make_shared<Task138>(tensor138, pindex);
261 task137->add_dep(task138);
262 task138->add_dep(task108);
263 residualq->add_task(task138);
264 }
265
266 #endif
267