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 /* -*-mode:c; c-style:bsd; c-basic-offset:4;indent-tabs-mode:nil; -*- */ 00031 #if !defined(_GRID_INTERFACE_H_) 00032 #define _GRID_INTERFACE_H_ 1 00033 00034 #include "realtype.h" 00035 typedef ergo_real real; 00036 00043 class GridGenMolInfo { 00044 public: 00045 int noOfAtoms; 00046 int noOfBasisFuncs; 00047 int noOfShells; 00048 00049 GridGenMolInfo(int a, int b, int s) 00050 : noOfAtoms(a), noOfBasisFuncs(b), noOfShells(s) {} 00051 00052 virtual void getAtom(int icent, int *cnt, real (*coor)[3], 00053 int *charge, int *mult) const = 0; 00054 virtual void setShellRadii(real *shellRadii) const = 0; 00055 virtual void getBlocks(const real *center, real cellsz, 00056 const real *rshell, 00057 int *nblcnt, int (*iblcks)[2]) const = 0; 00058 virtual void getExps(int *maxl, int **nucbas, real (**aa)[2]) const = 0; 00059 virtual ~GridGenMolInfo() {}; 00060 }; 00061 00062 #endif /* _GRID_INTERFACE_H_ */