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 /* -*-mode:c; c-style:k&r; c-basic-offset:4; indent-tabs-mode: nil -*- */ 00029 #ifndef BASISSET_HEADER 00030 #define BASISSET_HEADER 00031 00032 #include "realtype.h" 00033 #include "polydegree.h" 00034 00035 #define MAX_NO_OF_ATOM_TYPES 100 00036 00037 #ifndef BASIS_FUNC_POLY_MAX_DEGREE 00038 #error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined. 00039 #endif 00040 #if BASIS_FUNC_POLY_MAX_DEGREE<6 00041 #define MAX_NO_OF_SHELLS_PER_ATOM 44 00042 #else 00043 #define MAX_NO_OF_SHELLS_PER_ATOM 88 00044 #endif 00045 00046 #define MAX_NO_OF_CONTR 44 00047 00048 typedef struct 00049 { 00050 int type; 00051 int contrCount; 00052 int shell_ID; 00053 ergo_real exponentList[MAX_NO_OF_CONTR]; 00054 ergo_real coeffList[MAX_NO_OF_CONTR]; 00055 } basisset_shell_struct; 00056 00057 typedef struct 00058 { 00059 int noOfShells; 00060 basisset_shell_struct shells[MAX_NO_OF_SHELLS_PER_ATOM]; 00061 } basisset_atom_struct; 00062 00063 typedef struct 00064 { 00065 basisset_atom_struct atoms[MAX_NO_OF_ATOM_TYPES]; 00066 } basisset_struct; 00067 00068 int read_basisset_file(basisset_struct* result, 00069 const char* fileName, 00070 int dirc, 00071 const char *dirv[], 00072 int print_raw); 00073 00074 00075 #endif