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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 organize_distrs_mm.h
@brief Code for organizing a given set of primitive Gaussian
distributions (typically coming from basis function products)
regarding information related to multipole methods.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef ORGANIZE_DISTRS_MM_HEADER
#define ORGANIZE_DISTRS_MM_HEADER
#include "organize_distrs.h"
#include "multipole.h"
#include <vector>
struct distr_org_mm_struct {
std::vector<multipole_struct_small> multipoleListForGroups;
std::vector<multipole_struct_small> multipoleListForDistrs; // For CHT usage
struct Data {
ergo_real multipolePoint[3];
multipole_struct_large multipole;
ergo_real maxMomentVectorNormForDistrsList[MAX_MULTIPOLE_DEGREE_BASIC+1];
ergo_real chargeSum;
Data();
};
Data data;
// Functions needed for CHT usage
void writeToBuffer(char* dataBuffer, size_t const bufferSize) const;
size_t getSize() const;
void assignFromBuffer(char const * dataBuffer, size_t const bufferSize);
};
struct distr_list_description_struct {
distr_org_struct org;
distr_org_mm_struct org_mm;
// Functions needed for CHT usage
void writeToBuffer(char* dataBuffer, size_t const bufferSize) const;
size_t getSize() const;
void assignFromBuffer(char const * dataBuffer, size_t const bufferSize);
};
int
generate_multipoles_for_groups(const IntegralInfo & integralInfo,
const distr_org_struct & org,
distr_org_mm_struct & result_org_mm,
ergo_real* averagePosList,
int & avgPosCounter
);
int
get_multipole_pt_for_box(const ergo_real* boxCenterCoords,
ergo_real boxWidth,
const ergo_real* averagePosList,
int avgPosCounter,
ergo_real* resultMultipolePoint);
int
translate_multipoles_for_box(distr_org_mm_struct & result_org_mm,
const distr_org_struct & org,
const MMTranslator & translator
);
int
combine_mm_info_for_child_boxes(distr_list_description_struct & result_box_branch,
const distr_list_description_struct** child_box_branches,
int noOfChildren,
const MMTranslator & translator);
#endif
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