00001 /* Ergo, version 3.7, a program for linear scaling electronic structure 00002 * calculations. 00003 * Copyright (C) 2018 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, 00004 * and Anastasia Kruchinina. 00005 * 00006 * This program is free software: you can redistribute it and/or modify 00007 * it under the terms of the GNU General Public License as published by 00008 * the Free Software Foundation, either version 3 of the License, or 00009 * (at your option) any later version. 00010 * 00011 * This program is distributed in the hope that it will be useful, 00012 * but WITHOUT ANY WARRANTY; without even the implied warranty of 00013 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00014 * GNU General Public License for more details. 00015 * 00016 * You should have received a copy of the GNU General Public License 00017 * along with this program. If not, see <http://www.gnu.org/licenses/>. 00018 * 00019 * Primary academic reference: 00020 * Ergo: An open-source program for linear-scaling electronic structure 00021 * calculations, 00022 * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia 00023 * Kruchinina, 00024 * SoftwareX 7, 107 (2018), 00025 * <http://dx.doi.org/10.1016/j.softx.2018.03.005> 00026 * 00027 * For further information about Ergo, see <http://www.ergoscf.org>. 00028 */ 00029 00030 /* -*-mode:c; c-style:bsd; c-basic-offset:4;indent-tabs-mode:nil; -*- */ 00033 #if !defined(_GRID_INTERFACE_H_) 00034 #define _GRID_INTERFACE_H_ 1 00035 00036 #include "realtype.h" 00037 typedef ergo_real real; 00038 00045 class GridGenMolInfo { 00046 public: 00047 int noOfAtoms; 00048 int noOfBasisFuncs; 00049 int noOfShells; 00050 00051 GridGenMolInfo(int a, int b, int s) 00052 : noOfAtoms(a), noOfBasisFuncs(b), noOfShells(s) {} 00053 00054 virtual void getAtom(int icent, int *cnt, real (*coor)[3], 00055 int *charge, int *mult) const = 0; 00056 virtual void setShellRadii(real *shellRadii) const = 0; 00057 virtual void getBlocks(const real *center, real cellsz, 00058 const real *rshell, 00059 int *nblcnt, int (*iblcks)[2]) const = 0; 00060 virtual void getExps(int *maxl, int **nucbas, real (**aa)[2]) const = 0; 00061 virtual ~GridGenMolInfo() {}; 00062 }; 00063 00064 #endif /* _GRID_INTERFACE_H_ */