ergo
grid_interface.h
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1 /* Ergo, version 3.2, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
4  *
5  * This program is free software: you can redistribute it and/or modify
6  * it under the terms of the GNU General Public License as published by
7  * the Free Software Foundation, either version 3 of the License, or
8  * (at your option) any later version.
9  *
10  * This program is distributed in the hope that it will be useful,
11  * but WITHOUT ANY WARRANTY; without even the implied warranty of
12  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13  * GNU General Public License for more details.
14  *
15  * You should have received a copy of the GNU General Public License
16  * along with this program. If not, see <http://www.gnu.org/licenses/>.
17  *
18  * Primary academic reference:
19  * Kohn−Sham Density Functional Theory Electronic Structure Calculations
20  * with Linearly Scaling Computational Time and Memory Usage,
21  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
22  * J. Chem. Theory Comput. 7, 340 (2011),
23  * <http://dx.doi.org/10.1021/ct100611z>
24  *
25  * For further information about Ergo, see <http://www.ergoscf.org>.
26  */
27 
28 /* -*-mode:c; c-style:bsd; c-basic-offset:4;indent-tabs-mode:nil; -*- */
31 #if !defined(_GRID_INTERFACE_H_)
32 #define _GRID_INTERFACE_H_ 1
33 
34 #include "realtype.h"
35 typedef ergo_real real;
36 
44  public:
45  int noOfAtoms;
48 
49  GridGenMolInfo(int a, int b, int s)
50  : noOfAtoms(a), noOfBasisFuncs(b), noOfShells(s) {}
51 
52  virtual void getAtom(int icent, int *cnt, real (*coor)[3],
53  int *charge, int *mult) const = 0;
54  virtual void setShellRadii(real *shellRadii) const = 0;
55  virtual void getBlocks(const real *center, real cellsz,
56  const real *rshell,
57  int *nblcnt, int (*iblcks)[2]) const = 0;
58  virtual void getExps(int *maxl, int **nucbas, real (**aa)[2]) const = 0;
59  virtual ~GridGenMolInfo() {};
60 };
61 
62 #endif /* _GRID_INTERFACE_H_ */