operator_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 OPERATOR_MATRIX_HEADER
00029 #define OPERATOR_MATRIX_HEADER
00030 
00031 #include "integral_info.h"
00032 #include "basisinfo.h"
00033 
00034 
00035 int compute_overlap_matrix(const BasisInfoStruct & basisInfoA,
00036                            const BasisInfoStruct & basisInfoB,
00037                            ergo_real* result);
00038 
00039 int compute_operator_matrix_full(const BasisInfoStruct & basisInfoA,
00040                                  const BasisInfoStruct & basisInfoB,
00041                                  int pow_x,
00042                                  int pow_y,
00043                                  int pow_z,
00044                                  ergo_real* result);
00045 
00046 int compute_operator_matrix_sparse(const BasisInfoStruct & basisInfoA,
00047                                    const BasisInfoStruct & basisInfoB,
00048                                    int pow_x,
00049                                    int pow_y,
00050                                    int pow_z,
00051                                    int n_A,
00052                                    int n_B,
00053                                    std::vector<int> & nvaluesList,
00054                                    std::vector< std::vector<int> > & colindList,
00055                                    std::vector< std::vector<ergo_real> > & valuesList);
00056 
00057 
00058 #endif

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