大型并行量子化学软件;支持密度泛函(DFT)。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

源代码在线查看: files.h

软件大小: 2014 K
上传用户: shicg666666
关键词: CHARMM DFT 化学 量子
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相关代码

				//				// files.h				//				// Copyright (C) 1996 Limit Point Systems, Inc.				//				// Author: Curtis Janssen 				// Maintainer: LPS				//				// This file is part of the SC Toolkit.				//				// The SC Toolkit is free software; you can redistribute it and/or modify				// it under the terms of the GNU Library General Public License as published by				// the Free Software Foundation; either version 2, or (at your option)				// any later version.				//				// The SC Toolkit is distributed in the hope that it will be useful,				// but WITHOUT ANY WARRANTY; without even the implied warranty of				// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the				// GNU Library General Public License for more details.				//				// You should have received a copy of the GNU Library General Public License				// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to				// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.				//				// The U.S. Government is granted a limited license as per AL 91-7.				//								#ifndef _chemistry_qc_basis_h				#define _chemistry_qc_basis_h								#include 								namespace sc {								class BasisFileSet {				  private:				    char *dir_[2];				    char **basissets_;				    int nbasissets_;				  public:				    BasisFileSet(const Ref&);				    ~BasisFileSet();				    Ref keyval(const Ref&, const char *name);				};								}								#endif								// Local Variables:				// mode: c++				// c-file-style: "CLJ"				// End:							

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