ergo
xc_matrix_sparse.h
Go to the documentation of this file.
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 #if !defined(_XC_MATRIX_SPARSE_H_)
29 #define _XC_MATRIX_SPARSE_H_ 1
30 
31 #define BEGIN_NAMESPACE(x) namespace x {
32 #define END_NAMESPACE(x) } /* x */
33 
34 #include "basisinfo.h"
35 #include "matrix_typedefs.h"
36 #include "realtype.h"
37 
38 
39 typedef ergo_real real;
40 
41 BEGIN_NAMESPACE(Dft)
42 
43 real getXC_seq(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
44  const Molecule& mol, const Dft::GridParams& gss,
45  int nelectrons, const symmMatrix& dmat,
46  symmMatrix& ksm, real* edfty,
47  std::vector<int> const & permutationHML);
48 
49 real getXC_mt(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
50  const Molecule& mol, const Dft::GridParams& gss,
51  int nElectrons, const symmMatrix& dens,
52  symmMatrix& xcm, real* xcEnergy,
53  std::vector<int> const & permutationHML);
54 
55 real getUXC_seq(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
56  const Molecule& mol, const Dft::GridParams& gss, int nElectrons,
57  const symmMatrix& densA, const symmMatrix& densB,
58  symmMatrix& xcA, symmMatrix& xcB, real* xcEnergy,
59  std::vector<int> const & permutationHML);
60 
61 real getUXC_mt(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
62  const Molecule& mol, const Dft::GridParams& gss, int nElectrons,
63  const symmMatrix& densA, const symmMatrix& densB,
64  symmMatrix& xcA, symmMatrix& xcB, real* xcEnergy,
65  std::vector<int> const & permutationHML);
66 
67 END_NAMESPACE(Dft)
68 
69 #endif /* _XC_MATRIX_SPARSE_H_ */
double ergo_real
Definition: realtype.h:53
#define END_NAMESPACE(x)
Definition: xc_matrix_sparse.h:32
#define BEGIN_NAMESPACE(x)
Definition: xc_matrix_sparse.h:31
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:269
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
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:413
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:111
ergo_real real
Definition: cubature_rules.h:33
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:325
ergo_real real
Definition: xc_matrix_sparse.h:39