ergo
grid_interface.h
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1/* Ergo, version 3.8.2, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4 * and Anastasia Kruchinina.
5 *
6 * This program is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU General Public License as published by
8 * the Free Software Foundation, either version 3 of the License, or
9 * (at your option) any later version.
10 *
11 * This program is distributed in the hope that it will be useful,
12 * but WITHOUT ANY WARRANTY; without even the implied warranty of
13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU General Public License for more details.
15 *
16 * You should have received a copy of the GNU General Public License
17 * along with this program. If not, see <http://www.gnu.org/licenses/>.
18 *
19 * Primary academic reference:
20 * Ergo: An open-source program for linear-scaling electronic structure
21 * calculations,
22 * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23 * Kruchinina,
24 * SoftwareX 7, 107 (2018),
25 * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26 *
27 * For further information about Ergo, see <http://www.ergoscf.org>.
28 */
29
30/* -*-mode:c; c-style:bsd; c-basic-offset:4;indent-tabs-mode:nil; -*- */
33#if !defined(_GRID_INTERFACE_H_)
34#define _GRID_INTERFACE_H_ 1
35
36#include "realtype.h"
38
46 public:
50
51 GridGenMolInfo(int a, int b, int s)
52 : noOfAtoms(a), noOfBasisFuncs(b), noOfShells(s) {}
53
54 virtual void getAtom(int icent, int *cnt, real (*coor)[3],
55 int *charge, int *mult) const = 0;
56 virtual void setShellRadii(real *shellRadii) const = 0;
57 virtual void getBlocks(const real *center, real cellsz,
58 const real *rshell,
59 int *nblcnt, int (*iblcks)[2]) const = 0;
60 virtual void getExps(int *maxl, int **nucbas, real (**aa)[2]) const = 0;
61 virtual ~GridGenMolInfo() {};
62};
63
64#endif /* _GRID_INTERFACE_H_ */
GridGenMolInfo is an abstract class providing information about the molecule so that the grid generat...
Definition: grid_interface.h:45
virtual void setShellRadii(real *shellRadii) const =0
int noOfShells
Definition: grid_interface.h:49
int noOfBasisFuncs
Definition: grid_interface.h:48
virtual ~GridGenMolInfo()
Definition: grid_interface.h:61
int noOfAtoms
Definition: grid_interface.h:47
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
GridGenMolInfo(int a, int b, int s)
Definition: grid_interface.h:51
virtual void getAtom(int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const =0
ergo_real real
Definition: grid_interface.h:37
int charge
Definition: grid_test.cc:51
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition: realtype.h:69