basisset.h

Go to the documentation of this file.
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 /* -*-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

Generated on 21 Nov 2012 for ergo by  doxygen 1.6.1