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 HERMITE_CONVERSION_PREP_HEADER 00029 #define HERMITE_CONVERSION_PREP_HEADER 00030 00031 #include "realtype.h" 00032 #include "polydegree.h" 00033 #include "monomial_info.h" 00034 00035 struct hermite_conversion_contrib_struct 00036 { 00037 int destIndex; 00038 int sourceIndex; 00039 int a_power; 00040 int dummy; 00041 ergo_real coeff; 00042 }; 00043 00044 typedef hermite_conversion_contrib_struct * hermite_conversion_contrib_struct_ptr; 00045 00046 const int HERMITE_CONVERSION_MAX_N = BASIS_FUNC_POLY_MAX_DEGREE*2; 00047 00048 struct hermite_conversion_info_struct 00049 { 00050 hermite_conversion_contrib_struct_ptr list_right[HERMITE_CONVERSION_MAX_N+1][HERMITE_CONVERSION_MAX_N+1]; 00051 hermite_conversion_contrib_struct_ptr list_left [HERMITE_CONVERSION_MAX_N+1][HERMITE_CONVERSION_MAX_N+1]; 00052 int counters_right[HERMITE_CONVERSION_MAX_N+1][HERMITE_CONVERSION_MAX_N+1]; 00053 int counters_left [HERMITE_CONVERSION_MAX_N+1][HERMITE_CONVERSION_MAX_N+1]; 00054 00055 monomial_info_struct monomial_info; 00056 00057 hermite_conversion_info_struct(); 00058 ~hermite_conversion_info_struct(); 00059 00060 int multiply_by_hermite_conversion_matrix_from_right(int n1max, 00061 int n2max, 00062 ergo_real a, 00063 ergo_real* A, 00064 ergo_real* result) const; 00065 00066 int multiply_by_hermite_conversion_matrix_from_left(int n1max, 00067 int n2max, 00068 ergo_real a, 00069 ergo_real* A, 00070 ergo_real* result) const; 00071 }; 00072 00073 00074 #endif