ergo
compute_overlap_task_implementations.h
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1 /* Ergo, version 3.3, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2013 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
4  *
5  * This program is free software: you can redistribute it and/or modify
6  * it under the terms of the GNU General Public License as published by
7  * the Free Software Foundation, either version 3 of the License, or
8  * (at your option) any later version.
9  *
10  * This program is distributed in the hope that it will be useful,
11  * but WITHOUT ANY WARRANTY; without even the implied warranty of
12  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13  * GNU General Public License for more details.
14  *
15  * You should have received a copy of the GNU General Public License
16  * along with this program. If not, see <http://www.gnu.org/licenses/>.
17  *
18  * Primary academic reference:
19  * Kohn−Sham Density Functional Theory Electronic Structure Calculations
20  * with Linearly Scaling Computational Time and Memory Usage,
21  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
22  * J. Chem. Theory Comput. 7, 340 (2011),
23  * <http://dx.doi.org/10.1021/ct100611z>
24  *
25  * For further information about Ergo, see <http://www.ergoscf.org>.
26  */
27 #ifdef USE_CHUNKS_AND_TASKS
28 
29 #include "chunks_and_tasks.h"
30 #include "cht_type_lib.h"
31 #include "cht_matrix_type.h"
32 
33 ergo_real
34 compute_one_element_of_overlap_mat(const BasisInfoStruct & b, int i, int j);
35 
36 class TaskTypeComputeOverlapMatrix : public cht::Task {
37 public:
38  cht::ID execute(const cht::ChunkID &, const cht::ChunkID &, const cht::ChunkID &, const cht::ChunkID &, const chttl::ChunkBasic<int> &, const chttl::ChunkBasic<int> &);
39  CHT_TASK_INPUT((cht::ChunkID, cht::ChunkID, cht::ChunkID, cht::ChunkID, chttl::ChunkBasic<int>, chttl::ChunkBasic<int>));
40  CHT_TASK_OUTPUT((CHTMLMatType));
41  CHT_TASK_TYPE_DECLARATION;
42 };
43 
44 #endif
double ergo_real
Definition: realtype.h:53
Definition: basisinfo.h:111