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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.h
@brief Code for computing multipole moments, and multipole
interaction and translation matrices.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef MULTIPOLE_HEADER
#define MULTIPOLE_HEADER
#include "realtype.h"
#include "integral_info.h"
#include "basisinfo.h"
#include "multipole_prep.h"
int
compute_multipole_moments(const IntegralInfo& integralInfo,
const DistributionSpecStruct* distr,
multipole_struct_small* result);
class MMTranslator {
static const int MMDP1 = MAX_MULTIPOLE_DEGREE+1;
ergo_real *buffer_W_cc;
ergo_real *buffer_W_cs;
ergo_real *buffer_W_sc;
ergo_real *buffer_W_ss;
const MultipolePrepManager & multipolePrep;
public:
MMTranslator(const MultipolePrepManager & multipolePrepManager);
~MMTranslator();
int getTranslationMatrix(ergo_real dx,
ergo_real dy,
ergo_real dz,
int l_1,
int l_2,
ergo_real* result_W) const;
};
class MMInteractor {
static const int MMDP1 = MAX_MULTIPOLE_DEGREE+1;
ergo_real *buffer_T_cc;
ergo_real *buffer_T_cs;
ergo_real *buffer_T_sc;
ergo_real *buffer_T_ss;
const MultipolePrepManager & multipolePrep;
public:
MMInteractor(const MultipolePrepManager & multipolePrepManager);
~MMInteractor();
int getInteractionMatrix(ergo_real dx,
ergo_real dy,
ergo_real dz,
int l_1,
int l_2,
ergo_real* result_T);
};
int
setup_multipole_maxAbsMomentList(multipole_struct_large* multipole);
#endif
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