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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 multipole_prep.h
@brief This file contains preparatory stuff for computing
multipole moments and related things.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef MULTIPOLE_PREP_HEADER
#define MULTIPOLE_PREP_HEADER
#include "realtype.h"
#include "polydegree.h"
#include <cstddef> /* size_t */
#define MAX_MULTIPOLE_DEGREE 15
#define MAX_NO_OF_MOMENTS_PER_MULTIPOLE ((MAX_MULTIPOLE_DEGREE+1)*(MAX_MULTIPOLE_DEGREE+1))
#define MAX_MULTIPOLE_DEGREE_BASIC BASIS_FUNC_POLY_MAX_DEGREE
#define MAX_NO_OF_MOMENTS_PER_MULTIPOLE_BASIC ((MAX_MULTIPOLE_DEGREE_BASIC+1)*(MAX_MULTIPOLE_DEGREE_BASIC+1))
typedef struct
{
ergo_real centerCoords[3];
int degree;
int noOfMoments;
ergo_real momentList[MAX_NO_OF_MOMENTS_PER_MULTIPOLE];
ergo_real maxAbsMomentList[MAX_MULTIPOLE_DEGREE+1];
ergo_real euclideanNormList[MAX_MULTIPOLE_DEGREE+1];
} multipole_struct_large;
typedef struct
{
ergo_real centerCoords[3];
int degree;
int noOfMoments;
ergo_real momentList[MAX_NO_OF_MOMENTS_PER_MULTIPOLE_BASIC];
} multipole_struct_small;
class MultipolePrepManager {
public:
typedef struct {
int l;
int m;
} l_m_struct;
private:
int initialized_flag;
ergo_real prepared_lm_factor_list[MAX_MULTIPOLE_DEGREE+1][MAX_MULTIPOLE_DEGREE+1];
l_m_struct prepared_l_m_list[MAX_NO_OF_MOMENTS_PER_MULTIPOLE];
public:
MultipolePrepManager();
void init();
bool is_initialized() const;
const l_m_struct* get_l_m_list_ptr() const { return prepared_l_m_list; }
ergo_real get_lm_factor(int l, int m) 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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