ergo
xc_matrix_sparse.h
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1 /* Ergo, version 3.7, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2018 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
37 #if !defined(_XC_MATRIX_SPARSE_H_)
38 #define _XC_MATRIX_SPARSE_H_ 1
39 
40 #define BEGIN_NAMESPACE(x) namespace x {
41 #define END_NAMESPACE(x) } /* x */
42 
43 #include "basisinfo.h"
44 #include "matrix_typedefs.h"
45 #include "realtype.h"
46 
47 
48 typedef ergo_real real;
49 
51 
52 real getXC_seq(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
53  const Molecule& mol, const Dft::GridParams& gss,
54  int nelectrons, const symmMatrix& dmat,
55  symmMatrix& ksm, real* edfty,
56  std::vector<int> const & permutationHML);
57 
58 real getXC_mt(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
59  const Molecule& mol, const Dft::GridParams& gss,
60  int nElectrons, const symmMatrix& dens,
61  symmMatrix& xcm, real* xcEnergy,
62  std::vector<int> const & permutationHML);
63 
64 real getUXC_seq(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
65  const Molecule& mol, const Dft::GridParams& gss, int nElectrons,
66  const symmMatrix& densA, const symmMatrix& densB,
67  symmMatrix& xcA, symmMatrix& xcB, real* xcEnergy,
68  std::vector<int> const & permutationHML);
69 
70 real getUXC_mt(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
71  const Molecule& mol, const Dft::GridParams& gss, int nElectrons,
72  const symmMatrix& densA, const symmMatrix& densB,
73  symmMatrix& xcA, symmMatrix& xcB, real* xcEnergy,
74  std::vector<int> const & permutationHML);
75 
77 
78 #endif /* _XC_MATRIX_SPARSE_H_ */
double ergo_real
Definition: realtype.h:69
A structure describing the grid settings.
Definition: grid_params.h:59
#define END_NAMESPACE(x)
Definition: xc_matrix_sparse.h:41
#define BEGIN_NAMESPACE(x)
Definition: xc_matrix_sparse.h:40
real getXC_mt(const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nElectrons, const symmMatrix &dens, symmMatrix &xcm, real *xcEnergy, std::vector< int > const &permutationHML)
Definition: xc_matrix_sparse.cc:274
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
Code for setting up basis functions starting from shells.
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
ergo_real real
Definition: test.cc:46
Definition of the main floating-point datatype used; the ergo_real type.
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
real getUXC_seq(const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nElectrons, const symmMatrix &densA, const symmMatrix &densB, symmMatrix &xcA, symmMatrix &xcB, real *xcEnergy, std::vector< int > const &permutationHML)
Definition: xc_matrix_sparse.cc:418
real getUXC_mt(const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nElectrons, const symmMatrix &densA, const symmMatrix &densB, symmMatrix &xcA, symmMatrix &xcB, real *xcEnergy, std::vector< int > const &permutationHML)
Definition: basisinfo.h:112
Header file with typedefs for matrix and vector types.
real getXC_seq(const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nelectrons, const symmMatrix &dmat, symmMatrix &ksm, real *edfty, std::vector< int > const &permutationHML)
Definition: xc_matrix_sparse.cc:330
Definition: grid_matrix.h:42
ergo_real real
Definition: xc_matrix_sparse.h:48