ergo
grid_interface.h
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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  * 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: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_ */