ergo
ComputeOverlapMatRecursive.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 #ifndef COMPUTE_OVERLAP_MAT_RECURSIVE_HEADER
28 #define COMPUTE_OVERLAP_MAT_RECURSIVE_HEADER
29 
30 #ifdef USE_CHUNKS_AND_TASKS
31 
32 #include "chunks_and_tasks.h"
33 #include "cht_type_lib.h"
34 #include "cht_matrix_lib.h"
35 #include "DistrBasisSetChunk.h"
36 #include "IntegralInfoChunk.h"
37 #include "cht_matrix_type.h"
38 
39 ergo_real compute_one_element_of_overlap_mat_2bsets(const BasisInfoStruct & b1, int i1, const BasisInfoStruct & b2, int i2);
40 
41 struct MatrixInfoStruct {
42  int n;
43  int leavesSizeMax;
44  int leafInternalBlocksize;
45 };
46 
47 class ComputeOverlapMatRecursive : public cht::Task {
48 public:
49  cht::ID execute(const DistrBasisSetChunk &, const DistrBasisSetChunk &, const chttl::ChunkBasic<MatrixInfoStruct> &);
50  CHT_TASK_INPUT((DistrBasisSetChunk, // First basis set part
51  DistrBasisSetChunk, // Second basis set part
52  chttl::ChunkBasic<MatrixInfoStruct> // Info about matrix size and blockSize
53  ));
54  CHT_TASK_OUTPUT((CHTMLMatType));
55  CHT_TASK_TYPE_DECLARATION;
56 };
57 
58 #endif
59 #endif
double ergo_real
Definition: realtype.h:53
Definition: basisinfo.h:111