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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 boysfunction.h
@brief Code for Boys function evaluation.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef BOYSFUNCTION_HEADER
#define BOYSFUNCTION_HEADER
#include <vector>
#include "realtype.h"
#include "polydegree.h"
#include "config.h" // Needed to get the PRECISION_QUAD_FLT128 macro
/* We need Boys functions up to a degree 4 times the highest degree of basis functions. */
#define BOYS_N_MAX (BASIS_FUNC_POLY_MAX_DEGREE*4+1)
/* Tune things differently depending on required precision. */
#if defined(PRECISION_QUAD_FLT128)
#define BOYS_X_MAX 120.0
#define BOYS_TAB_DEGREE 12
#define BOYS_NO_OF_INTERVALS 1600
#elif defined(PRECISION_LONG_DOUBLE)
#define BOYS_X_MAX 85.0
#define BOYS_TAB_DEGREE 10
#define BOYS_NO_OF_INTERVALS 300
#else
#define BOYS_X_MAX 75.0
#define BOYS_TAB_DEGREE 10
#define BOYS_NO_OF_INTERVALS 200
#endif
typedef struct {
ergo_real midx;
ergo_real A[BOYS_TAB_DEGREE];
} BoysFuncIntervalStruct;
typedef struct {
BoysFuncIntervalStruct list[BOYS_NO_OF_INTERVALS];
} BoysFuncIntervalSetStruct;
class BoysFunctionManager {
private:
std::vector<BoysFuncIntervalSetStruct> Boys_list;
ergo_real SavedPrefactor_list[BOYS_N_MAX];
int Boys_init_flag;
ergo_real BoysFunction_pretabulated(int n, ergo_real x) const;
public:
BoysFunctionManager();
void init();
ergo_real BoysFunction(int n, ergo_real x) const;
ergo_real BoysFunction_expensive(int n, ergo_real x, int noOfIntegrationIntervals, int method = 0) const;
// Stuff needed for Chunks&Tasks usage
void write_to_buffer ( char * dataBuffer, size_t const bufferSize ) const;
size_t get_size() const;
void assign_from_buffer ( char const * dataBuffer, size_t const bufferSize);
};
#endif
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