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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>.
*/
/** @file grid_atomic.h Implements shared parts of the grid generation code.
Examples include radial grids and code for determining active shells
in given space.
*/
#if !defined(_GRID_ATOMIC_H_)
#define _GRID_ATOMIC_H_ 1
#include "realtype.h"
#include "matrix_typedefs.h"
#include "basisinfo.h"
#include "grid_interface.h"
typedef ergo_real real;
typedef ergo_long_real long_real;
extern const real BraggRadii[];
extern const unsigned BraggSize;
/** RadialScheme describes the radial grid. */
struct RadialScheme {
const char *name;
int gridSize;
explicit RadialScheme(const char *n) : name(n), gridSize(0) {}
inline int size() const { return gridSize; }
virtual void init(int myNumber, int charge, real threshold) = 0;
virtual void generate(real *r, real *w) = 0;
virtual ~RadialScheme() {}
};
struct RadialSchemeGC2 : public RadialScheme {
void *quadData;
RadialSchemeGC2(): RadialScheme("Gauss-Chebychev scheme of second kind")
{}
virtual void init(int myNumber, int charge, real threshold);
virtual void generate(real *r, real *w);
};
struct RadialSchemeTurbo : public RadialScheme {
real zeta;
RadialSchemeTurbo(): RadialScheme("Chebychev T2 scheme/M4 mapping (Turbo)")
{}
virtual void init(int myNumber, int charge, real threshold);
virtual void generate(real *r, real *w);
};
struct RadialSchemeLMG : public RadialScheme {
explicit RadialSchemeLMG(const GridGenMolInfo& ggmi_);
virtual void init(int myNumber, int charge, real threshold);
virtual void generate(real *r, real *w);
virtual ~RadialSchemeLMG();
private:
const GridGenMolInfo& ggmi;
int *nucorb;
real (*aa)[2];
int maxL;
/* grid params */
real rl, grdc, h, eph;
};
#endif /* _GRID_ATOMIC_H_ */
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