ergo
integral_matrix_wrappers.h
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1 /* Ergo, version 3.4, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2014 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  const IntegralInfo& integralInfo,
49  const Molecule& molecule,
50  ergo_real threshold,
51  ergo_real boxSize,
52  const symmMatrix & densityMatrix_sparse,
53  std::vector<int> const & permutationHML,
54  ergo_real* result_gradient_list);
55 
56 
59  const Molecule& molecule,
60  const BasisInfoStruct& basisInfo,
61  const symmMatrix & D,
62  ergo_real threshold_integrals_1el,
63  mat::SizesAndBlocks const & matrix_size_block_info,
64  std::vector<int> const & permutationHML);
65 
66 
67 int
68 compute_T_sparse(const BasisInfoStruct& basisInfo,
69  const IntegralInfo& integralInfo,
70  ergo_real threshold,
71  symmMatrix & T,
72  std::vector<int> const & permutationHML);
73 
74 
75 int
77  symmMatrix & S_symm,
78  std::vector<int> const & permutationHML);
79 
80 
81 int
83  int pow_x,
84  int pow_y,
85  int pow_z,
86  symmMatrix & A_symm,
87  std::vector<int> const & permutationHML);
88 
89 
90 int
92  const IntegralInfo& integralInfo,
93  const JK::Params& J_K_params,
94  symmMatrix & J,
95  const symmMatrix & densityMatrix_sparse,
96  std::vector<int> const & permutationHML);
97 
98 
99 int
101  const IntegralInfo& integralInfo,
102  const JK::ExchWeights & CAM_params,
103  const JK::Params& J_K_params,
104  symmMatrix & K,
105  symmMatrix & densityMatrix_sparse,
106  std::vector<int> const & permutationHML,
107  std::vector<int> const & inversePermutationHML);
108 
109 int
111  const IntegralInfo& integralInfo,
112  const JK::ExchWeights & CAM_params,
113  const JK::Params& J_K_params,
114  normalMatrix & K,
115  normalMatrix & densityMatrix_sparse,
116  std::vector<int> const & permutationHML,
117  std::vector<int> const & inversePermutationHML);
118 
119 
120 #endif
ergo_real get_electron_nuclear_attraction_energy(const IntegralInfo &integralInfo, const Molecule &molecule, const BasisInfoStruct &basisInfo, const symmMatrix &D, ergo_real threshold_integrals_1el, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:201
double ergo_real
Definition: realtype.h:53
Normal matrix.
Definition: MatrixBase.h:47
int compute_gradient_of_nucl_and_trDV(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const symmMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML, ergo_real *result_gradient_list)
Definition: integral_matrix_wrappers.cc:136
Definition: integrals_2el.h:36
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:37
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
int compute_T_sparse(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real threshold, symmMatrix &T, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:226
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:57
Definition: integral_info.h:130
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:737
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:344
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:317
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:418
Symmetric matrix.
Definition: MatrixBase.h:49
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:616