csr_matrix.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 CSR_MATRIX_HEADER
00029 #define CSR_MATRIX_HEADER
00030 
00031 #include "realtype.h"
00032 
00033 
00034 typedef struct
00035 {
00036   int noOfElementsInRow;
00037   int firstElementIndex;
00038 } csr_matrix_row_struct;
00039 
00040 struct csr_matrix_struct
00041 {
00042   int n;
00043   int nnz;
00044   int symmetryFlag;
00045   csr_matrix_row_struct* rowList;
00046   ergo_real* elementList;
00047   int* columnIndexList;
00048 };
00049 
00050 
00051 
00052 int ergo_CSR_create(csr_matrix_struct* csr, 
00053                     int symmetryFlag,
00054                     int n,
00055                     int nnz,
00056                     int* rowind,
00057                     int* colind);
00058 
00059 int ergo_CSR_destroy(csr_matrix_struct* csr);
00060 
00061 int ergo_CSR_copy(csr_matrix_struct* csrDest, const csr_matrix_struct* csrSource);
00062 
00063 int ergo_CSR_add_equal_structure(csr_matrix_struct* csrDest, const csr_matrix_struct* csrSource);
00064 
00065 int ergo_CSR_add_to_element(csr_matrix_struct* csr, 
00066                             int row,
00067                             int col,
00068                             ergo_real value);
00069 
00070 ergo_real ergo_CSR_get_element(const csr_matrix_struct* csr, 
00071                                int row,
00072                                int col);
00073 
00074 ergo_real ergo_CSR_get_max_abs_element(const csr_matrix_struct* csr);
00075 
00076 int ergo_CSR_get_nvalues(const csr_matrix_struct* csr);
00077 
00078 int ergo_CSR_get_values(const csr_matrix_struct* csr,
00079                         int* rowind,
00080                         int* colind,
00081                         ergo_real* values,
00082                         int nvalues);
00083 
00084 int ergo_CSR_get_nvalues_singlerow(const csr_matrix_struct* csr,
00085                                    int row);
00086 
00087 int ergo_CSR_get_values_singlerow(const csr_matrix_struct* csr,
00088                                   int row,
00089                                   int* colind,
00090                                   ergo_real* values,
00091                                   int nvalues);
00092 
00093 
00094 
00095 #endif

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