ergo
density_projection.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 
39 #ifndef DENSITY_PROJECTION
40 #define DENSITY_PROJECTION
41 
42 #include "basisinfo.h"
43 #include "matrix_typedefs.h"
44 #include "GetDensFromFock.h"
45 
66 int load_density_and_project_full(const char *densityFileName,
67  int noOfDensityMatrices,
68  const IntegralInfo* integralInfo,
69  const BasisInfoStruct & basisInfo,
70  ergo_real** densityMatrixList,
71  int do_purification,
72  const int* noOfElectronsList,
73  ergo_real electronic_temperature);
74 
75 
110 int
112  const char *densityFileName,
113  int noOfDensityMatrices,
114  const IntegralInfo* integralInfo,
115  const BasisInfoStruct & basisInfo,
116  symmMatrix & S_symm,
117  symmMatrix** densityMatrixList,
118  const int* noOfElectronsList,
119  mat::SizesAndBlocks matrix_size_block_info,
120  std::vector<int> const & matrixPermutationVec,
121  ergo_real sparse_threshold);
122 
123 
124 
125 
126 #endif /* DENSITY_PROJECTION */
GetDensFromFock class containing parameters and functions for computing density matrix.
Definition: GetDensFromFock.h:56
double ergo_real
Definition: realtype.h:69
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
Code for setting up basis functions starting from shells.
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:45
int load_density_and_project_sparse(GetDensFromFock &DensFromFock, const char *densityFileName, int noOfDensityMatrices, const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfo, symmMatrix &S_symm, symmMatrix **densityMatrixList, const int *noOfElectronsList, mat::SizesAndBlocks matrix_size_block_info, std::vector< int > const &matrixPermutationVec, ergo_real sparse_threshold)
load_density_and_project_sparse loads one or two density matrices (depending on value of noOfDensityM...
Definition: density_projection.cc:123
int load_density_and_project_full(const char *densityFileName, int noOfDensityMatrices, const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfo, ergo_real **densityMatrixList, int do_purification, const int *noOfElectronsList, ergo_real electronic_temperature)
load_density_and_project_full loads one or two density matrices (depending on value of noOfDensityMat...
Definition: density_projection.cc:61
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
Definition: basisinfo.h:112
Header file with typedefs for matrix and vector types.
Routines for getting density matrix from a given Fock matrix.