ergo
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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 * KohnâSham 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