ergo
density_description_file_2.h
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1 /* Ergo, version 3.2, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2012 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 DENSITY_DESC_FILE
29 #define DENSITY_DESC_FILE 1
30 
31 #include "basisinfo.h"
32 
33 
35  int noOfDensityMatrices,
36  ergo_real** densityMatrixList,
37  const char* fileName);
38 
39 typedef struct
40 {
41  long nvalues;
42  int* rowind;
43  int* colind;
46 
52  int noOfDensityMatrices,
53  matrix_description_struct* densityMatrixList,
54  const char* fileName);
55 
56 
62 int ddf_load_density(const char *densityFileName,
63  int noOfDensityMatrices,
64  const IntegralInfo& integralInfo,
65  BasisInfoStruct **basisInfo,
66  ergo_real **densityMatrixList);
67 
73 int ddf_load_density_sparse(const char *densityFileName,
74  const IntegralInfo& integralInfo,
75  BasisInfoStruct **basisInfo,
76  int *noOfDensitiesRead,
77  int** rowindList,
78  int** colindList,
79  ergo_real** valuesList,
80  long* nvaluesList);
81 
82 
83 #endif /* DENSITY_DESC_FILE */