ergo
IntegralInfoChunk.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 INTEGRAL_INFO_CHUNK_HEADER
28 #define INTEGRAL_INFO_CHUNK_HEADER
29 
30 #ifdef USE_CHUNKS_AND_TASKS
31 
32 #include "basisinfo.h"
33 #include "chunks_and_tasks.h"
34 
35 class IntegralInfoChunk : public cht::Chunk {
36  public:
37  // Things required for a Chunk object
38  void writeToBuffer ( char * dataBuffer,
39  size_t const bufferSize ) const;
40  size_t getSize() const;
41  void assignFromBuffer ( char const * dataBuffer,
42  size_t const bufferSize);
43  size_t memoryUsage() const;
44  void getChildChunks(std::list<cht::ChunkID> & childChunkIDs) const;
45  // Other stuff
46  IntegralInfoChunk() : ii(false) { }
47  IntegralInfoChunk(const IntegralInfo & ii_) : ii(ii_) { }
48  IntegralInfo ii;
49  CHT_CHUNK_TYPE_DECLARATION;
50 };
51 
52 #endif
53 
54 #endif
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81