density_description_file_2.h

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00001 /* Ergo, version 3.2, a program for linear scaling electronic structure
00002  * calculations.
00003  * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
00004  * 
00005  * This program is free software: you can redistribute it and/or modify
00006  * it under the terms of the GNU General Public License as published by
00007  * the Free Software Foundation, either version 3 of the License, or
00008  * (at your option) any later version.
00009  * 
00010  * This program is distributed in the hope that it will be useful,
00011  * but WITHOUT ANY WARRANTY; without even the implied warranty of
00012  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00013  * GNU General Public License for more details.
00014  * 
00015  * You should have received a copy of the GNU General Public License
00016  * along with this program.  If not, see <http://www.gnu.org/licenses/>.
00017  * 
00018  * Primary academic reference:
00019  * Kohn−Sham Density Functional Theory Electronic Structure Calculations 
00020  * with Linearly Scaling Computational Time and Memory Usage,
00021  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
00022  * J. Chem. Theory Comput. 7, 340 (2011),
00023  * <http://dx.doi.org/10.1021/ct100611z>
00024  * 
00025  * For further information about Ergo, see <http://www.ergoscf.org>.
00026  */
00027 
00028 #ifndef DENSITY_DESC_FILE
00029 #define  DENSITY_DESC_FILE 1
00030 
00031 #include "basisinfo.h"
00032 
00033 
00034 int ddf_writeShellListAndDensityMatricesToFile(const BasisInfoStruct* basisInfo,
00035                                                int noOfDensityMatrices,
00036                                                ergo_real** densityMatrixList,
00037                                                const char* fileName);
00038 
00039 typedef struct
00040 {
00041   long nvalues;
00042   int* rowind;
00043   int* colind;
00044   ergo_real* values;
00045 } matrix_description_struct;
00046 
00051 int ddf_writeShellListAndDensityMatricesToFile_sparse(const BasisInfoStruct* basisInfo,
00052                                                       int noOfDensityMatrices,
00053                                                       matrix_description_struct* densityMatrixList,
00054                                                       const char* fileName);
00055 
00056 
00062 int ddf_load_density(const char *densityFileName,
00063                      int noOfDensityMatrices,
00064                      const IntegralInfo& integralInfo,
00065                      BasisInfoStruct **basisInfo,
00066                      ergo_real **densityMatrixList);
00067 
00073 int ddf_load_density_sparse(const char *densityFileName,
00074                             const IntegralInfo& integralInfo,
00075                             BasisInfoStruct **basisInfo,
00076                             int *noOfDensitiesRead,
00077                             int** rowindList,
00078                             int** colindList,
00079                             ergo_real** valuesList,
00080                             long* nvaluesList);
00081 
00082 
00083 #endif /*  DENSITY_DESC_FILE */

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