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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 mm_limit_table.h
@brief MMLimitTable class used to predict the magnitude of
contributions when using truncated multipole expansions.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef MM_LIMIT_TABLE_HEADER
#define MM_LIMIT_TABLE_HEADER
#include "realtype.h"
#include "multipole_prep.h"
class MMLimitTable {
typedef struct {
ergo_real x[MAX_MULTIPOLE_DEGREE+1][MAX_MULTIPOLE_DEGREE_BASIC+1];
} interaction_matrix_limit_struct;
static const int NO_OF_STEPS_PER_RANGE = 5;
static const int NO_OF_RANGES = 40;
typedef struct {
ergo_real startDistance;
ergo_real maxDistance;
ergo_real step;
interaction_matrix_limit_struct list[NO_OF_STEPS_PER_RANGE];
} interaction_matrix_limit_range_struct;
const interaction_matrix_limit_struct & get_x_from_distance(ergo_real distance) const;
public:
MMLimitTable();
~MMLimitTable();
void inittt(const MultipolePrepManager & multipolePrep);
ergo_real get_max_abs_mm_contrib(int degree1,
const ergo_real* maxMomentVectorNormList1,
int degree2,
const ergo_real* maxMomentVectorNormList2,
ergo_real distance) const;
int get_minimum_multipole_degree_needed(ergo_real distance,
const multipole_struct_large* boxMultipole,
int maxDegreeForDistrs,
const ergo_real* maxMomentVectorNormForDistrsList,
ergo_real threshold) const;
int noOfRangesUsed;
interaction_matrix_limit_range_struct rangeList[NO_OF_RANGES];
// 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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