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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program 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 General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/* -*-mode:c; c-style:bsd; c-basic-offset:4;indent-tabs-mode:nil; -*- */
/** @file grid_interface.h Grid Generator interface. */
#if !defined(_GRID_INTERFACE_H_)
#define _GRID_INTERFACE_H_ 1
#include "realtype.h"
typedef ergo_real real;
/** GridGenMolInfo is an abstract class providing information about
* the molecule so that the grid generator can fetch atom positions
* and charges, and shell extents. We prefer to provide virtual
* functions than just store data in order to reduce storage and need
* no destructor. This abstract interface also allows to share the
* code between different programs. */
class GridGenMolInfo {
public:
int noOfAtoms;
int noOfBasisFuncs;
int noOfShells;
GridGenMolInfo(int a, int b, int s)
: noOfAtoms(a), noOfBasisFuncs(b), noOfShells(s) {}
virtual void getAtom(int icent, int *cnt, real (*coor)[3],
int *charge, int *mult) const = 0;
virtual void setShellRadii(real *shellRadii) const = 0;
virtual void getBlocks(const real *center, real cellsz,
const real *rshell,
int *nblcnt, int (*iblcks)[2]) const = 0;
virtual void getExps(int *maxl, int **nucbas, real (**aa)[2]) const = 0;
virtual ~GridGenMolInfo() {};
};
#endif /* _GRID_INTERFACE_H_ */
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