ergo
CreateAtomCenteredBasisSet.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_lib.h"
32 #include "DistrBasisSetChunk.h"
33 #include "IntegralInfoChunk.h"
34 
35 // ergo_real
36 // compute_one_element_of_overlap_mat(const BasisInfoStruct & b, int i, int j);
37 
38 class CreateAtomCenteredBasisSet : public cht::Task {
39 public:
40  cht::ID execute(const chttl::ChunkVector<Atom> &, const cht::ChunkID &, const cht::ChunkID &, const chttl::ChunkBasic<ergo_real> &);
41  CHT_TASK_INPUT((chttl::ChunkVector<Atom>, // atom list
42  cht::ChunkID, // ChunkID for basisset_struct
43  cht::ChunkID, // ChunkID for IntegralInfoChunk
44  chttl::ChunkBasic<ergo_real> // coordDiffLimit determining lowest level
45  ));
46  CHT_TASK_OUTPUT((DistrBasisSetChunk));
47  CHT_TASK_TYPE_DECLARATION;
48 };
49 
50 class SetFuncIndexesForBasisSet : public cht::Task {
51 public:
52  cht::ID execute(const DistrBasisSetChunk &, const chttl::ChunkVector<int> &);
53  CHT_TASK_INPUT((DistrBasisSetChunk, chttl::ChunkVector<int>));
54  CHT_TASK_OUTPUT((DistrBasisSetChunk));
55  CHT_TASK_TYPE_DECLARATION;
56 };
57 
58 class SetExtentsForBasisSet : public cht::Task {
59 public:
60  cht::ID execute(const DistrBasisSetChunk &, const chttl::ChunkBasic<ergo_real> &);
61  CHT_TASK_INPUT((DistrBasisSetChunk, chttl::ChunkBasic<ergo_real>));
62  CHT_TASK_OUTPUT((DistrBasisSetChunk));
63  CHT_TASK_TYPE_DECLARATION;
64 };
65 
66 class GetLargestSimpleIntegralForBasisSet : public cht::Task {
67  public:
68  cht::ID execute(const DistrBasisSetChunk &);
69  CHT_TASK_INPUT((DistrBasisSetChunk));
70  CHT_TASK_OUTPUT((chttl::ChunkBasic<ergo_real>));
71  CHT_TASK_TYPE_DECLARATION;
72 };
73 
74 struct CoordStruct {
75  ergo_real coords[3]; // x, y, z coordinates.
76 };
77 
78 class GetBasisSetCoords : public cht::Task {
79 public:
80  cht::ID execute(const DistrBasisSetChunk &);
81  CHT_TASK_INPUT((DistrBasisSetChunk));
82  CHT_TASK_OUTPUT((chttl::ChunkVector<CoordStruct>));
83  CHT_TASK_TYPE_DECLARATION;
84 };
85 
86 #endif
double ergo_real
Definition: realtype.h:53