ergo
integral_matrix_wrappers.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 
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
double ergo_real
Definition: realtype.h:53
Definition: integrals_2el.h:36
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
int compute_V_sparse(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, symmMatrix &V, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:44
Definition: integral_info.h:120
int compute_K_by_boxes_sparse_nosymm(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, normalMatrix &K, normalMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)
Definition: integral_matrix_wrappers.cc:586
int compute_operator_matrix_sparse_symm(const BasisInfoStruct &basisInfo, int pow_x, int pow_y, int pow_z, symmMatrix &A_symm, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:193
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
Definition: basisinfo.h:111
Header file with typedefs for matrix and vector types.
int compute_overlap_matrix_sparse(const BasisInfoStruct &basisInfo, symmMatrix &S_symm, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:166
int compute_J_by_boxes_sparse(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, symmMatrix &J, const symmMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:267
int compute_K_by_boxes_sparse(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, symmMatrix &K, symmMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)
Returns the exchange matrix multiplied by 0.5.
Definition: integral_matrix_wrappers.cc:465