ergo
integral_matrix_wrappers.h
Go to the documentation of this file.
1 /* Ergo, version 3.2, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2012 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 
28 #ifndef INTEGRAL_MATRIX_WRAPPERS_HEADER
29 #define INTEGRAL_MATRIX_WRAPPERS_HEADER
30 
31 #include "basisinfo.h"
32 #include "matrix_typedefs.h"
33 #include "integrals_2el.h"
34 
35 
36 int
37 compute_V_sparse(const BasisInfoStruct& basisInfo,
38  const IntegralInfo& integralInfo,
39  const Molecule& molecule,
40  ergo_real threshold,
41  ergo_real boxSize,
42  symmMatrix & V,
43  std::vector<int> const & permutationHML);
44 
45 
46 int
48  symmMatrix & S_symm,
49  std::vector<int> const & permutationHML);
50 
51 
52 int
54  int pow_x,
55  int pow_y,
56  int pow_z,
57  symmMatrix & A_symm,
58  std::vector<int> const & permutationHML);
59 
60 
61 int
63  const IntegralInfo& integralInfo,
64  const JK::Params& J_K_params,
65  symmMatrix & J,
66  const symmMatrix & densityMatrix_sparse,
67  std::vector<int> const & permutationHML);
68 
69 
70 int
72  const IntegralInfo& integralInfo,
73  const JK::ExchWeights & CAM_params,
74  const JK::Params& J_K_params,
75  symmMatrix & K,
76  symmMatrix & densityMatrix_sparse,
77  std::vector<int> const & permutationHML,
78  std::vector<int> const & inversePermutationHML);
79 
80 int
82  const IntegralInfo& integralInfo,
83  const JK::ExchWeights & CAM_params,
84  const JK::Params& J_K_params,
85  normalMatrix & K,
86  normalMatrix & densityMatrix_sparse,
87  std::vector<int> const & permutationHML,
88  std::vector<int> const & inversePermutationHML);
89 
90 
91 #endif